CsIrRh3Se8

高熵材料 HEA

MP-ID: mp-3293877 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

CsIrRh3Se8

MP-ID

mp-3293877

Elements

Sites

Density

7.3572

g/cm³

Volume

285.63

Å³

Cell a

3.7785

Cell b

8.4220

Cell c

9.4600

α Angle

81.23

β Angle

78.48

γ Angle

77.04

Space Group

Point Group

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
9.60	9.2103	44.4	(0,0,1)
10.85	8.1551	22.7	(0,1,0)
13.67	6.4788	6.8	(0,1,1)
15.30	5.7904	39.2	(0,1,-1)
19.27	4.6052	24.1	(0,0,2)
21.06	4.2187	8.5	(0,1,2)
21.80	4.0776	4.0	(0,2,0)
22.83	3.8945	37.0	(0,2,1)
23.23	3.8295	38.7	(0,1,-2)
24.54	3.6274	7.9	(1,0,0)
24.79	3.5922	2.9	(1,1,0)
24.86	3.5821	14.1	(0,2,-1)
27.54	3.2394	15.7	(0,2,2)
28.59	3.1223	5.8	(1,1,-1)
28.87	3.0924	60.5	(1,2,1)
29.09	3.0701	5.9	(0,0,3)
29.50	3.0279	33.2	(1,2,0)
29.92	2.9864	6.0	(0,1,3)
30.89	2.8952	1.7	(0,2,-2)
31.46	2.8439	60.8	(1,-1,-1)
32.29	2.7721	41.5	(0,1,-3)
32.95	2.7184	7.3	(0,3,0)
33.18	2.7003	100.0	(1,2,-1)
33.30	2.6908	2.0	(0,3,1)

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Energy Properties

Formation Energy/atom

-0.61940

eV/atom

Energy/atom

-20.95548

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.9555

eV/atom

Volume/atom

21.97

Å³

c/a Ratio

2.5036

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0318

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5781

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.717%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4627

smaller = more stable mixing

VEC

5.308

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7443

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkpp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293877

Reference Citation

The crystal structure and related material properties of CsIrRh3Se8 were obtained from the Materials Project database (MP-ID: mp-3293877, 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_CsIrRh3Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77852106
_cell_length_b   8.42204425
_cell_length_c   9.45994793
_cell_angle_alpha   81.23409235
_cell_angle_beta   78.47991190
_cell_angle_gamma   77.03691204
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsIrRh3Se8
_chemical_formula_sum   'Cs1 Ir1 Rh3 Se8'
_cell_volume   285.62974659
_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
  Cs  Cs0  1  0.49951923  0.00016216  0.00079838  1.0
  Ir  Ir1  1  0.63458999  0.19796573  0.53285429  1.0
  Rh  Rh2  1  0.84018056  0.49977627  0.81986160  1.0
  Rh  Rh3  1  0.16004735  0.50006686  0.17983843  1.0
  Rh  Rh4  1  0.36522712  0.80317561  0.46636915  1.0
  Se  Se5  1  0.45695378  0.32973988  0.75635355  1.0
  Se  Se6  1  0.54328745  0.66973110  0.24369200  1.0
  Se  Se7  1  0.89616174  0.63591293  0.57176459  1.0
  Se  Se8  1  0.10468353  0.36260404  0.42802891  1.0
  Se  Se9  1  0.21401129  0.64954923  0.92242719  1.0
  Se  Se10  1  0.78606346  0.35011382  0.07776026  1.0
  Se  Se11  1  0.82828578  0.98655249  0.35687696  1.0
  Se  Se12  1  0.17098872  0.01464887  0.64337368  1.0

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