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Mn(CrSe2)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025180 · Space group: C2/m (#12)

Basic Information

Formula
Mn(CrSe2)2
MP-ID
mp-1025180
Elements
3
Sites
7
Density
5.4475
g/cm³
Volume
144.72
ų
Cell a
3.7052
Å
Cell b
6.4136
Å
Cell c
7.1243
Å
α Angle
116.68
°
β Angle
105.07
°
γ Angle
90.00
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
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
14.54 6.0900 27.2 (0,0,1)
15.61 5.6778 6.6 (0,1,0)
15.62 5.6720 12.8 (0,1,-1)
25.12 3.5448 5.9 (1,0,0)
25.96 3.4324 2.5 (0,1,1)
25.99 3.4285 4.1 (0,1,-2)
29.33 3.0450 13.8 (0,0,2)
31.51 2.8392 100.0 (1,1,0)
31.51 2.8389 30.7 (0,2,0)
31.53 2.8378 61.1 (1,-1,1)
31.55 2.8360 49.9 (0,2,-2)
32.72 2.7368 6.7 (1,0,1)
37.84 2.3777 2.6 (1,-2,1)
40.84 2.2095 16.2 (0,2,1)
40.85 2.2093 71.3 (1,1,1)
40.87 2.2079 33.3 (1,-1,2)
40.89 2.2068 37.0 (0,2,-3)
43.45 2.0826 4.6 (1,2,0)
43.49 2.0809 1.6 (1,-2,2)
48.07 1.8926 2.5 (0,3,0)
49.18 1.8526 33.9 (2,0,-1)
49.21 1.8517 66.4 (1,-3,1)
51.56 1.7724 1.8 (2,0,0)
51.57 1.7722 1.5 (1,3,-1)
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Energy Properties

Formation Energy/atom
-0.77048
eV/atom
Energy/atom
-6.83502
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.4698
eV/atom
Volume/atom
20.67
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
0.076010
μB/ų

Elastic Properties

KVRH
48.783
GPa
GVRH
29.443
GPa
Young's Modulus E
73.535
GPa
Poisson Ratio ν
0.249
Pugh Ratio K/G
1.657
Vickers Hardness Est.
5.013
GPa
Ductility
Ductile
Anisotropy
0.508
Lame λ
29.154
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.211%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4598
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
1
Phase Tendency
SS

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.562
Family
Se-rich Multi-Component
Matrix Element
Se · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5080
Homogeneous Poisson ν
0.2490
Debye Temperature
403.0
K
Sound Velocity
2,580.6
m/s
Homogeneity
0.2490

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025180
Reference Citation

The crystal structure and related material properties of Mn(CrSe2)2 were obtained from the Materials Project database (MP-ID: mp-1025180, 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(CrSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.70523482
_cell_length_b   6.41360487
_cell_length_c   7.12430082
_cell_angle_alpha   116.68337081
_cell_angle_beta   105.07255409
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn(CrSe2)2
_chemical_formula_sum   'Mn1 Cr2 Se4'
_cell_volume   144.72272748
_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  0.25830877  0.27047666  0.51661754  1.0
  Cr  Cr2  1  0.74169123  0.72952334  0.48338246  1.0
  Se  Se3  1  0.13096302  0.45815755  0.26192805  1.0
  Se  Se4  1  0.86903698  0.54184245  0.73807195  1.0
  Se  Se5  1  0.36324447  0.02480046  0.72648894  1.0
  Se  Se6  1  0.63675553  0.97519854  0.27351106  1.0
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