MgH22SO15

Elasticity Data ELA

MP-ID: mp-1198750 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgH22SO15

MP-ID

mp-1198750

Elements

Sites

Density

1.5577

g/cm³

Volume

679.14

Å³

Cell a

6.6283

Cell b

6.7006

Cell c

17.1984

α Angle

91.99

β Angle

89.34

γ Angle

117.17

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
5.14	17.1878	15.4	(0,0,1)
10.29	8.5939	1.8	(0,0,2)
14.87	5.9580	8.4	(0,1,0)
15.02	5.8968	3.1	(1,0,0)
15.47	5.7293	28.3	(0,0,3)
15.58	5.6879	22.5	(0,1,-1)
15.59	5.6851	10.5	(1,-1,0)
15.87	5.5861	1.1	(1,0,-1)
15.90	5.5726	28.6	(0,1,1)
15.91	5.5693	18.9	(1,0,1)
16.29	5.4412	32.9	(1,-1,1)
16.56	5.3548	57.8	(1,-1,-1)
17.83	4.9741	15.1	(0,1,-2)
18.20	4.8735	80.9	(1,0,-2)
18.29	4.8511	30.7	(1,0,2)
18.40	4.8222	100.0	(0,1,2)
18.48	4.8012	63.8	(1,-1,2)
20.67	4.2970	12.9	(0,0,4)
21.15	4.1997	18.5	(0,1,-3)
21.57	4.1193	15.5	(1,0,-3)
21.68	4.0991	11.2	(1,0,3)
21.73	4.0908	9.6	(1,-1,3)
21.88	4.0631	4.8	(0,1,3)
22.32	3.9824	12.6	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-1.44839

eV/atom

Energy/atom

-5.41457

eV/atom

Energy above Hull

0.0103

eV/atom

Uncorrected Energy

-5.7837

eV/atom

Volume/atom

8.71

Å³

c/a Ratio

Electronic Properties

Metallic

Non-metal

Band Gap

5.919

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

27.639

GPa

G_VRH

11.100

GPa

Young's Modulus E

29.368

GPa

Poisson Ratio ν

0.323

Pugh Ratio K/G

2.490

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.292

Lame λ

20.239

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.564

Element Family

Alkali-AlkEarth

Solute Fraction

0.436

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2920

Homogeneous Poisson ν

0.3230

Debye Temperature

770.6

Sound Velocity

2,990.5

m/s

Homogeneity

0.3230

Related Tasks

Related computation task IDs (1)

aaahilav

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1198750

Reference Citation

The crystal structure and related material properties of MgH22SO15 were obtained from the Materials Project database (MP-ID: mp-1198750, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_MgH22SO15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62827121
_cell_length_b   6.70061703
_cell_length_c   17.19838774
_cell_angle_alpha   91.98746180
_cell_angle_beta   89.34329423
_cell_angle_gamma   117.16973091
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgH22SO15
_chemical_formula_sum   'Mg2 H44 S2 O30'
_cell_volume   679.13978150
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mg  Mg0  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.00000000  0.00000000  0.50000000  1.0
  H  H2  1  0.54738018  0.76492188  0.04887193  1.0
  H  H3  1  0.45261982  0.23507812  0.95112807  1.0
  H  H4  1  0.56224045  0.81278971  0.95963337  1.0
  H  H5  1  0.43775955  0.18721029  0.04036663  1.0
  H  H6  1  0.11413237  0.40842913  0.07332275  1.0
  H  H7  1  0.88586763  0.59157087  0.92667725  1.0
  H  H8  1  0.84874820  0.26987583  0.07793008  1.0
  H  H9  1  0.15125180  0.73012417  0.92206992  1.0
  H  H10  1  0.04566130  0.96506109  0.15687864  1.0
  H  H11  1  0.95433870  0.03493891  0.84312136  1.0
  H  H12  1  0.13333806  0.80872500  0.11209597  1.0
  H  H13  1  0.86666194  0.19127500  0.88790403  1.0
  H  H14  1  0.30892881  0.12894442  0.38413972  1.0
  H  H15  1  0.69107119  0.87105558  0.61586028  1.0
  H  H16  1  0.08296068  0.09456076  0.34309107  1.0
  H  H17  1  0.91703932  0.90543924  0.65690893  1.0
  H  H18  1  0.77384711  0.25602889  0.52522406  1.0
  H  H19  1  0.22615289  0.74397111  0.47477594  1.0
  H  H20  1  0.70758140  0.13919680  0.44176565  1.0
  H  H21  1  0.29241860  0.86080320  0.55823435  1.0
  H  H22  1  0.79967699  0.66538183  0.39614247  1.0
  H  H23  1  0.20032301  0.33461817  0.60385753  1.0
  H  H24  1  0.59492861  0.68222029  0.43655934  1.0
  H  H25  1  0.40507139  0.31777971  0.56344066  1.0
  H  H26  1  0.28745913  0.59210708  0.35676087  1.0
  H  H27  1  0.71254087  0.40789292  0.64323913  1.0
  H  H28  1  0.24034872  0.42668502  0.42290027  1.0
  H  H29  1  0.75965128  0.57331498  0.57709973  1.0
  H  H30  1  0.55988122  0.12387670  0.15887929  1.0
  H  H31  1  0.44011878  0.87612330  0.84112071  1.0
  H  H32  1  0.58766301  0.36760067  0.14676690  1.0
  H  H33  1  0.41233699  0.63239933  0.85323310  1.0
  H  H34  1  0.53697123  0.04239807  0.31713038  1.0
  H  H35  1  0.46302877  0.95760193  0.68286962  1.0
  H  H36  1  0.66402724  0.29768737  0.34062377  1.0
  H  H37  1  0.33597276  0.70231263  0.65937623  1.0
  H  H38  1  0.74071951  0.58049628  0.26753223  1.0
  H  H39  1  0.25928049  0.41950372  0.73246777  1.0
  H  H40  1  0.97461593  0.57853244  0.28459554  1.0
  H  H41  1  0.02538407  0.42146756  0.71540446  1.0
  H  H42  1  0.06800809  0.25724540  0.24119366  1.0
  H  H43  1  0.93199191  0.74275460  0.75880634  1.0
  H  H44  1  0.83650038  0.03480312  0.23914843  1.0
  H  H45  1  0.16349962  0.96519688  0.76085157  1.0
  S  S46  1  0.40817809  0.68021158  0.20045415  1.0
  S  S47  1  0.59182191  0.31978842  0.79954585  1.0
  O  O48  1  0.65319136  0.82510426  0.00610160  1.0
  O  O49  1  0.34680864  0.17489574  0.99389840  1.0
  O  O50  1  0.98565147  0.27024420  0.05515392  1.0
  O  O51  1  0.01434853  0.72975580  0.94484608  1.0
  O  O52  1  0.04420505  0.88983733  0.10696245  1.0
  O  O53  1  0.95579495  0.11016267  0.89303755  1.0
  O  O54  1  0.15792096  0.12185098  0.39430385  1.0
  O  O55  1  0.84207904  0.87814902  0.60569615  1.0
  O  O56  1  0.80215614  0.15770875  0.48773045  1.0
  O  O57  1  0.19784386  0.84229125  0.51226955  1.0
  O  O58  1  0.75502578  0.71826801  0.44422763  1.0
  O  O59  1  0.24497422  0.28173199  0.55577237  1.0
  O  O60  1  0.31834488  0.67106565  0.12176057  1.0
  O  O61  1  0.68165512  0.32893435  0.87823943  1.0
  O  O62  1  0.21822038  0.56199377  0.25499145  1.0
  O  O63  1  0.78177962  0.43800623  0.74500855  1.0
  O  O64  1  0.53558452  0.91879761  0.22753481  1.0
  O  O65  1  0.46441548  0.08120239  0.77246519  1.0
  O  O66  1  0.56001932  0.57570388  0.19984688  1.0
  O  O67  1  0.43998068  0.42429612  0.80015312  1.0
  O  O68  1  0.30948987  0.58740667  0.41277988  1.0
  O  O69  1  0.69051013  0.41259333  0.58722012  1.0
  O  O70  1  0.60303351  0.24221339  0.12108780  1.0
  O  O71  1  0.39696649  0.75778661  0.87891220  1.0
  O  O72  1  0.56185170  0.14829493  0.36119209  1.0
  O  O73  1  0.43814830  0.85170507  0.63880791  1.0
  O  O74  1  0.82974509  0.55412001  0.30778178  1.0
  O  O75  1  0.17025491  0.44587999  0.69221822  1.0
  O  O76  1  0.00068696  0.09418520  0.24627068  1.0
  O  O77  1  0.99931304  0.90581480  0.75372932  1.0

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