Fe(RhSe2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078162 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Fe(RhSe2)2

MP-ID

mp-1078162

Elements

Sites

Density

7.3413

g/cm³

Volume

130.62

Å³

Cell a

6.5322

Cell b

6.5322

Cell c

6.4822

α Angle

60.83

β Angle

60.83

γ Angle

33.27

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
15.88	5.5807	1.3	(0,0,1)
16.03	5.5287	7.2	(1,1,1)
16.45	5.3885	36.1	(1,1,0)
25.21	3.5330	3.1	(1,0,0)
27.52	3.2409	5.4	(1,1,2)
27.54	3.2392	10.4	(1,0,1)
28.28	3.1563	2.3	(1,1,-1)
28.54	3.1280	3.6	(2,2,1)
32.08	2.7904	5.6	(0,0,2)
32.17	2.7827	100.0	(1,0,-1)
32.32	2.7698	9.0	(2,1,1)
32.39	2.7644	52.3	(2,2,2)
34.62	2.5907	9.3	(2,1,0)
37.73	2.3842	2.7	(2,1,2)
42.77	2.1141	1.1	(2,2,3)
43.45	2.0827	18.2	(1,1,-2)
43.58	2.0768	42.7	(2,1,-1)
43.82	2.0660	42.4	(3,2,1)
43.93	2.0611	22.5	(3,3,2)
44.61	2.0312	7.0	(1,0,-2)
48.67	1.8708	58.7	(2,1,3)
48.70	1.8699	30.8	(1,-1,0)
48.76	1.8674	1.1	(3,2,0)
48.97	1.8602	4.7	(0,0,3)

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Energy Properties

Formation Energy/atom

-0.59246

eV/atom

Energy/atom

-5.90422

eV/atom

Energy above Hull

0.0450

eV/atom

Uncorrected Energy

-5.6345

eV/atom

Volume/atom

18.66

Å³

c/a Ratio

0.9923

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6647

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020400

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

3.5296

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.927%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2500

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.657

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.505

Family

Se-rich Multi-Component

Matrix Element

Se · 0.571

Related Tasks

Related computation task IDs (5)

aaadmmjq aaadxeog aaaeuqlw aaaezakn aaafbvvk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078162

Reference Citation

The crystal structure and related material properties of Fe(RhSe2)2 were obtained from the Materials Project database (MP-ID: mp-1078162, 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_Fe(RhSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53223186
_cell_length_b   6.53223186
_cell_length_c   6.48217254
_cell_angle_alpha   60.82829865
_cell_angle_beta   60.82829865
_cell_angle_gamma   33.26706483
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe(RhSe2)2
_chemical_formula_sum   'Fe1 Rh2 Se4'
_cell_volume   130.62432854
_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
  Fe  Fe0  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh1  1  0.26274300  0.26274300  0.71987000  1.0
  Rh  Rh2  1  0.73725700  0.73725700  0.28013000  1.0
  Se  Se3  1  0.36654300  0.36654300  0.97528000  1.0
  Se  Se4  1  0.63345700  0.63345700  0.02472000  1.0
  Se  Se5  1  0.11880800  0.11880800  0.55420900  1.0
  Se  Se6  1  0.88119200  0.88119200  0.44579100  1.0

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