Mn(CrSe2)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

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

Materials Project API

Basic Information

Formula

Mn(CrSe2)2

MP-ID

mp-1025180

Elements

Sites

Density

5.4475

g/cm³

Volume

144.72

Å³

Cell a

3.7052

Cell b

6.4136

Cell c

7.1243

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

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
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

Å³

c/a Ratio

1.9228

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.076010

μB/Å³

Elastic Properties

K_VRH

48.783

GPa

G_VRH

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.562

Family

Se-rich Multi-Component

Matrix Element

Se · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5080

Homogeneous Poisson ν

0.2490

Debye Temperature

403.0

Sound Velocity

2,580.6

m/s

Homogeneity

0.2490

Related Tasks

Related computation task IDs (5)

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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

3D Crystal Structure Rendering

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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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