Cr(RhSe2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077996 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Cr(RhSe2)2

MP-ID

mp-1077996

Elements

Sites

Density

7.0439

g/cm³

Volume

135.23

Å³

Cell a

6.6289

Cell b

6.6289

Cell c

6.5707

α Angle

61.70

β Angle

61.70

γ Angle

32.59

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
15.51	5.7130	1.1	(0,0,1)
15.87	5.5854	7.2	(1,1,1)
16.02	5.5321	48.9	(1,1,0)
25.26	3.5264	2.1	(1,0,0)
27.15	3.2843	5.0	(1,1,2)
27.43	3.2517	3.6	(1,1,-1)
27.55	3.2372	9.3	(1,0,1)
28.05	3.1811	2.4	(2,2,1)
31.31	2.8565	5.9	(0,0,2)
31.85	2.8096	100.0	(1,0,-1)
32.05	2.7927	51.0	(2,2,2)
32.22	2.7787	9.2	(2,1,1)
34.24	2.6192	5.1	(2,1,0)
37.58	2.3936	2.2	(2,1,2)
42.17	2.1430	17.2	(1,1,-2)
42.73	2.1162	50.7	(2,1,-1)
43.29	2.0899	36.1	(3,2,1)
43.31	2.0893	25.5	(3,3,2)
43.81	2.0662	4.9	(1,0,-2)
47.76	1.9044	2.9	(0,0,3)
48.23	1.8870	58.2	(2,1,3)
48.97	1.8602	28.8	(1,-1,0)
50.77	1.7982	4.3	(1,0,3)
51.52	1.7740	4.4	(3,2,3)

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Energy Properties

Formation Energy/atom

-0.65812

eV/atom

Energy/atom

-6.13888

eV/atom

Energy above Hull

0.0432

eV/atom

Uncorrected Energy

-5.8692

eV/atom

Volume/atom

19.32

Å³

c/a Ratio

0.9912

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.6868

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027260

μB/Å³

Elastic Properties

Elastic data not available

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

2.7780

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.044%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3037

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.526

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.533

Family

Se-rich Multi-Component

Matrix Element

Se · 0.571

Related Tasks

Related computation task IDs (5)

aaadmnox aaadxtku aaaerbsx aaaezqys aaafcbfx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077996

Reference Citation

The crystal structure and related material properties of Cr(RhSe2)2 were obtained from the Materials Project database (MP-ID: mp-1077996, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Cr(RhSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62887238
_cell_length_b   6.62887238
_cell_length_c   6.57067016
_cell_angle_alpha   61.69754606
_cell_angle_beta   61.69754606
_cell_angle_gamma   32.59425835
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr(RhSe2)2
_chemical_formula_sum   'Cr1 Rh2 Se4'
_cell_volume   135.23305623
_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
  Cr  Cr0  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh1  1  0.26016300  0.26016300  0.72452900  1.0
  Rh  Rh2  1  0.73983700  0.73983700  0.27547100  1.0
  Se  Se3  1  0.36730700  0.36730700  0.97157300  1.0
  Se  Se4  1  0.63269300  0.63269300  0.02842700  1.0
  Se  Se5  1  0.12794900  0.12794900  0.54275600  1.0
  Se  Se6  1  0.87205100  0.87205100  0.45724300  1.0

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