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Mn(CrS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078000 · Space group: C2/m (#12)

Basic Information

Formula
Mn(CrS2)2
MP-ID
mp-1078000
Elements
3
Sites
7
Density
3.7955
g/cm³
Volume
125.65
ų
Cell a
6.8555
Å
Cell b
6.8555
Å
Cell c
6.0691
Å
α Angle
63.67
°
β Angle
63.67
°
γ Angle
29.72
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.05 5.8876 62.8 (1,1,0)
16.43 5.3968 38.1 (1,1,1)
16.44 5.3926 19.8 (0,0,1)
26.45 3.3693 16.2 (1,0,0)
27.04 3.2973 13.5 (2,2,1)
27.07 3.2944 14.2 (1,1,-1)
29.35 3.0426 44.8 (1,0,1)
29.43 3.0346 21.0 (1,1,2)
30.36 2.9438 2.3 (2,2,0)
33.14 2.7035 17.3 (2,1,1)
33.15 2.7025 80.0 (1,0,-1)
33.20 2.6984 39.9 (2,2,2)
33.23 2.6963 8.9 (0,0,2)
34.24 2.6191 18.8 (2,1,0)
39.98 2.2552 7.4 (2,1,2)
42.73 2.1162 58.1 (3,2,1)
42.75 2.1151 100.0 (2,1,-1)
42.78 2.1140 52.5 (3,3,2)
42.82 2.1119 27.8 (1,1,-2)
45.49 1.9941 2.1 (2,2,3)
45.50 1.9935 1.3 (1,1,3)
45.75 1.9833 6.1 (3,2,2)
45.78 1.9821 12.0 (1,0,-2)
50.75 1.7989 1.0 (3,3,3)
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Energy Properties

Formation Energy/atom
-0.93243
eV/atom
Energy/atom
-7.36353
eV/atom
Energy above Hull
0.0523
eV/atom
Uncorrected Energy
-12.0476
eV/atom
Volume/atom
17.95
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
11.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.087550
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
0.6671
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.752%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4746
smaller = more stable mixing
VEC
6.143
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.646
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.527
Family
S-rich Multi-Component
Matrix Element
S · 0.571

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1078000
Reference Citation

The crystal structure and related material properties of Mn(CrS2)2 were obtained from the Materials Project database (MP-ID: mp-1078000, 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_Mn(CrS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85548981
_cell_length_b   6.85548981
_cell_length_c   6.06910721
_cell_angle_alpha   63.67423864
_cell_angle_beta   63.67423864
_cell_angle_gamma   29.72066798
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn(CrS2)2
_chemical_formula_sum   'Mn1 Cr2 S4'
_cell_volume   125.64797329
_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
  Mn  Mn0  1  -0.00000000  0.00000000  -0.00000000  1.0
  Cr  Cr1  1  0.25950000  0.25950000  0.73012067  1.0
  Cr  Cr2  1  0.74050000  0.74050000  0.26987933  1.0
  S  S3  1  0.36136489  0.36136489  0.97894152  1.0
  S  S4  1  0.63863511  0.63863511  0.02105848  1.0
  S  S5  1  0.13423550  0.13423550  0.54149036  1.0
  S  S6  1  0.86576450  0.86576450  0.45850964  1.0
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