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Sr2MgH6

Elasticity Data ELA

MP-ID: mp-644225 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr2MgH6
MP-ID
mp-644225
Elements
3
Sites
9
Density
3.1393
g/cm³
Volume
108.75
ų
Cell a
5.4754
Å
Cell b
5.4754
Å
Cell c
4.1885
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.71 4.7419 15.2 (1,-1,0,0)
18.71 4.7419 15.2 (0,1,-1,0)
18.71 4.7419 15.2 (1,0,-1,0)
28.43 3.1392 20.0 (1,-1,0,1)
28.43 3.1392 100.0 (1,-1,0,-1)
28.43 3.1392 20.0 (1,0,-1,-1)
28.43 3.1392 70.0 (1,0,-1,1)
32.71 2.7377 41.3 (1,-2,1,0)
32.71 2.7377 41.3 (2,-1,-1,0)
32.71 2.7377 41.3 (1,1,-2,0)
37.95 2.3709 3.1 (2,-2,0,0)
37.95 2.3709 6.1 (2,0,-2,0)
43.20 2.0942 11.5 (0,0,0,2)
43.88 2.0633 16.5 (2,-2,0,1)
43.88 2.0633 7.1 (2,-2,0,-1)
43.88 2.0633 7.1 (0,2,-2,-1)
43.88 2.0633 16.5 (2,0,-2,-1)
43.88 2.0633 7.1 (2,0,-2,1)
43.88 2.0633 16.5 (0,2,-2,1)
47.46 1.9157 6.9 (1,-1,0,2)
47.46 1.9157 2.6 (0,1,-1,-2)
47.46 1.9157 9.5 (1,0,-1,-2)
47.46 1.9157 2.6 (1,0,-1,2)
47.46 1.9157 6.9 (0,1,-1,2)
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Energy Properties

Formation Energy/atom
-0.53744
eV/atom
Energy/atom
-3.35815
eV/atom
Energy above Hull
0.0062
eV/atom
Uncorrected Energy
-6.6617
eV/atom
Volume/atom
12.08
ų
c/a Ratio
0.7650

Electronic Properties

Metallic
Non-metal
Band Gap
2.729
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
44.442
GPa
GVRH
36.437
GPa
Young's Modulus E
85.849
GPa
Poisson Ratio ν
0.178
Pugh Ratio K/G
1.220
Vickers Hardness Est.
9.990
GPa
Ductility
Ductile
Anisotropy
0.199
Lame λ
20.151
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.667
Element Family
Alkali-AlkEarth
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1990
Homogeneous Poisson ν
0.1780
Debye Temperature
991.6
K
Sound Velocity
3,752.4
m/s
Homogeneity
0.1780

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-644225
Reference Citation

The crystal structure and related material properties of Sr2MgH6 were obtained from the Materials Project database (MP-ID: mp-644225, 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…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Sr2MgH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47543795
_cell_length_b   5.47543864
_cell_length_c   4.18846773
_cell_angle_alpha   90.00004552
_cell_angle_beta   89.99999145
_cell_angle_gamma   120.00012087
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MgH6
_chemical_formula_sum   'Sr2 Mg1 H6'
_cell_volume   108.74844478
_cell_formula_units_Z   1
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
  Sr  Sr0  1  0.66666497  0.33333391  0.26353257  1.0
  Sr  Sr1  1  0.33333503  0.66666609  0.73646743  1.0
  Mg  Mg2  1  -0.00000000  -0.00000000  0.00000000  1.0
  H  H3  1  0.82345558  0.64691889  0.76524835  1.0
  H  H4  1  0.82345564  0.17654081  0.76524558  1.0
  H  H5  1  0.35307898  0.17654262  0.76524624  1.0
  H  H6  1  0.17654442  0.35308111  0.23475165  1.0
  H  H7  1  0.17654436  0.82345919  0.23475442  1.0
  H  H8  1  0.64692102  0.82345738  0.23475376  1.0
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