MgCr7(SO4)12

High-Entropy Materials HEA

MP-ID: mp-888449 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgCr7(SO4)12

MP-ID

mp-888449

Elements

Sites

Density

2.8820

g/cm³

Volume

887.89

Å³

Cell a

8.2976

Cell b

8.8473

Cell c

14.3796

α Angle

105.68

β Angle

89.99

γ Angle

117.94

Space Group

Point Group

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
6.46	13.6906	3.4	(0,0,1)
11.89	7.4415	79.5	(0,1,0)
12.94	6.8401	25.8	(1,-1,1)
14.65	6.0456	49.3	(1,0,1)
20.13	4.4105	1.5	(0,1,2)
20.14	4.4080	100.0	(1,1,-1)
21.41	4.1509	25.3	(1,-1,3)
21.41	4.1500	8.4	(1,0,-3)
23.45	3.7942	26.7	(1,1,1)
23.46	3.7924	49.5	(1,-2,-1)
23.46	3.7916	20.4	(0,2,-2)
23.92	3.7208	60.8	(0,2,0)
24.55	3.6266	59.2	(1,0,3)
24.56	3.6252	14.1	(1,-1,-3)
24.56	3.6245	43.7	(2,0,0)
24.57	3.6228	11.7	(2,-2,0)
25.09	3.5487	34.7	(0,1,-4)
25.10	3.5474	5.9	(2,-1,-2)
29.55	3.0228	34.7	(2,0,2)
29.57	3.0211	20.0	(0,2,-4)
30.67	2.9151	1.3	(1,2,-1)
30.68	2.9142	19.5	(1,-3,1)
31.95	2.8012	11.5	(0,1,4)
32.31	2.7710	11.3	(1,-2,-3)

Get direct link

Energy Properties

Formation Energy/atom

1.66798

eV/atom

Energy/atom

-3.57250

eV/atom

Energy above Hull

3.6942

eV/atom

Uncorrected Energy

-3.2531

eV/atom

Volume/atom

13.06

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.5126

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.032110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8481

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0508

J/mol·K

Ω Parameter

2.5911

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.573%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6239

smaller = more stable mixing

VEC

4.529

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.939

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6118

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabyohd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-888449

Reference Citation

The crystal structure and related material properties of MgCr7(SO4)12 were obtained from the Materials Project database (MP-ID: mp-888449, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_MgCr7(SO4)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.29758600
_cell_length_b   8.84727194
_cell_length_c   14.37962565
_cell_angle_alpha   105.68269336
_cell_angle_beta   89.98515770
_cell_angle_gamma   117.94017637
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr7(SO4)12
_chemical_formula_sum   'Mg1 Cr7 S12 O48'
_cell_volume   887.89083382
_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
  Mg  Mg0  1  0.96480300  0.28530000  0.32184000  1.0
  Cr  Cr1  1  0.77644000  0.69876000  0.92494700  1.0
  Cr  Cr2  1  0.46480700  0.28876300  0.82182200  1.0
  Cr  Cr3  1  0.27197000  0.69667400  0.42522500  1.0
  Cr  Cr4  1  0.03494900  0.71474000  0.67679600  1.0
  Cr  Cr5  1  0.72634900  0.30211800  0.57550700  1.0
  Cr  Cr6  1  0.53426800  0.70937600  0.17973600  1.0
  Cr  Cr7  1  0.22513300  0.30105900  0.07561500  1.0
  S  S8  1  0.01999500  0.21030200  0.76846500  1.0
  S  S9  1  0.51713300  0.20617300  0.27023900  1.0
  S  S10  1  0.58568800  0.49799300  0.62598600  1.0
  S  S11  1  0.91664200  0.50446700  0.87394800  1.0
  S  S12  1  0.98056800  0.20689100  0.52190800  1.0
  S  S13  1  0.48259900  0.21025100  0.02087000  1.0
  S  S14  1  0.51731300  0.78813800  0.98023600  1.0
  S  S15  1  0.01809400  0.78838300  0.47950000  1.0
  S  S16  1  0.08307000  0.49766400  0.12453100  1.0
  S  S17  1  0.41741100  0.50321000  0.37481100  1.0
  S  S18  1  0.48001200  0.79032900  0.73132600  1.0
  S  S19  1  0.97823000  0.79088100  0.23052000  1.0
  O  O20  1  0.43043100  0.18741900  0.94559600  1.0
  O  O21  1  0.44332700  0.59348700  0.74239900  1.0
  O  O22  1  0.88189200  0.03202300  0.83641700  1.0
  O  O23  1  0.37560100  0.02948100  0.33675400  1.0
  O  O24  1  0.45397900  0.38343200  0.69210400  1.0
  O  O25  1  0.95550600  0.25557500  0.67335700  1.0
  O  O26  1  0.45160500  0.25957700  0.17261600  1.0
  O  O27  1  0.50764400  0.65795400  0.52354500  1.0
  O  O28  1  0.88873900  0.68259700  0.85803200  1.0
  O  O29  1  0.38715200  0.68087200  0.35983200  1.0
  O  O30  1  0.83366400  0.27736800  0.51065100  1.0
  O  O31  1  0.33574900  0.28151500  0.00809100  1.0
  O  O32  1  0.74080500  0.38027000  0.85056400  1.0
  O  O33  1  0.75926100  0.62453300  0.64961200  1.0
  O  O34  1  0.19294300  0.14261200  0.81087300  1.0
  O  O35  1  0.68705600  0.14219000  0.31017600  1.0
  O  O36  1  0.99235800  0.34264200  0.97657000  1.0
  O  O37  1  0.00180200  0.99519600  0.62246000  1.0
  O  O38  1  0.49560100  0.99400500  0.11927400  1.0
  O  O39  1  0.92979400  0.18567000  0.44750500  1.0
  O  O40  1  0.94690300  0.59843300  0.24201300  1.0
  O  O41  1  0.04750400  0.61297200  0.80900200  1.0
  O  O42  1  0.16532900  0.37158300  0.51274800  1.0
  O  O43  1  0.66715600  0.36931000  0.01284700  1.0
  O  O44  1  0.33314700  0.62885900  0.98808400  1.0
  O  O45  1  0.83279400  0.62523700  0.49068600  1.0
  O  O46  1  0.95245700  0.38500400  0.18849300  1.0
  O  O47  1  0.05651200  0.40952900  0.75528300  1.0
  O  O48  1  0.06903200  0.81146400  0.55518700  1.0
  O  O49  1  0.50308900  0.00424500  0.88191500  1.0
  O  O50  1  0.00240300  0.99753200  0.38199600  1.0
  O  O51  1  0.01299000  0.66549100  0.02028800  1.0
  O  O52  1  0.30723200  0.85680600  0.69034000  1.0
  O  O53  1  0.80567600  0.85987700  0.18932400  1.0
  O  O54  1  0.24513800  0.37832300  0.35259300  1.0
  O  O55  1  0.25987300  0.62088500  0.14875500  1.0
  O  O56  1  0.16533300  0.70880600  0.49662300  1.0
  O  O57  1  0.66477700  0.71841800  0.99230000  1.0
  O  O58  1  0.61913600  0.32212200  0.64252100  1.0
  O  O59  1  0.11580700  0.32310200  0.13927100  1.0
  O  O60  1  0.49732000  0.34523400  0.47777500  1.0
  O  O61  1  0.54569400  0.74002500  0.82793700  1.0
  O  O62  1  0.04389700  0.74530900  0.32636400  1.0
  O  O63  1  0.55210100  0.62212100  0.30879600  1.0
  O  O64  1  0.61744700  0.97022700  0.66374600  1.0
  O  O65  1  0.11703600  0.97425800  0.16323200  1.0
  O  O66  1  0.54986400  0.40484900  0.25730400  1.0
  O  O67  1  0.56921300  0.80975800  0.05589100  1.0

Get direct link