Y5Cr3(As3Rh4)4

High-Entropy Materials HEA

MP-ID: mp-3292690 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Y5Cr3(As3Rh4)4

MP-ID

mp-3292690

Elements

Sites

Density

8.8510

g/cm³

Volume

590.23

Å³

Cell a

13.0909

Cell b

13.0909

Cell c

3.9770

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
13.53	6.5455	4.9	(2,-1,-1,0)
15.63	5.6685	2.2	(2,0,-2,0)
20.73	4.2850	3.8	(3,-1,-2,0)
20.73	4.2850	7.7	(2,1,-3,0)
23.71	3.7528	5.0	(1,0,-1,1)
28.38	3.1443	1.9	(4,-1,-3,0)
30.67	2.9150	3.5	(3,-1,-2,1)
32.69	2.7395	6.3	(3,0,-3,1)
34.48	2.6009	2.3	(5,-2,-3,0)
35.52	2.5271	100.0	(4,-2,-2,1)
36.31	2.4740	13.9	(5,-1,-4,0)
36.43	2.4665	23.0	(4,-1,-3,1)
39.02	2.3081	3.7	(4,0,-4,1)
39.75	2.2674	4.0	(5,0,-5,0)
39.75	2.2674	2.0	(0,5,-5,0)
41.38	2.1818	3.4	(6,-3,-3,0)
41.48	2.1767	1.2	(5,-2,-3,1)
41.48	2.1767	2.5	(3,2,-5,1)
42.18	2.1425	1.2	(6,-2,-4,0)
42.18	2.1425	2.4	(4,2,-6,0)
43.06	2.1007	17.0	(5,-1,-4,1)
44.49	2.0362	7.5	(6,-1,-5,0)
44.49	2.0362	3.8	(1,5,-6,0)
45.62	1.9885	32.6	(0,0,0,2)

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Energy Properties

Formation Energy/atom

-0.78750

eV/atom

Energy/atom

-20.49467

eV/atom

Energy above Hull

0.0563

eV/atom

Uncorrected Energy

-20.4947

eV/atom

Volume/atom

16.40

Å³

c/a Ratio

0.3038

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7034

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.444

Element Family

4d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

1.1075

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.290%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3708

smaller = more stable mixing

VEC

5.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.223

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfivy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292690

Reference Citation

The crystal structure and related material properties of Y5Cr3(As3Rh4)4 were obtained from the Materials Project database (MP-ID: mp-3292690, 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_Y5Cr3(As3Rh4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.09091887
_cell_length_b   13.09091750
_cell_length_c   3.97697636
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000346
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y5Cr3(As3Rh4)4
_chemical_formula_sum   'Y5 Cr3 As12 Rh16'
_cell_volume   590.23348431
_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
  Y  Y0  1  0.19005375  0.19005375  0.50000000  1.0
  Y  Y1  1  0.80994625  0.00000000  0.50000000  1.0
  Y  Y2  1  1.00000000  0.80994625  0.50000000  1.0
  Y  Y3  1  0.33333300  0.66666700  0.00000000  1.0
  Y  Y4  1  0.66666700  0.33333300  0.00000000  1.0
  Cr  Cr5  1  0.55456220  0.55456220  0.00000000  1.0
  Cr  Cr6  1  0.44543780  0.00000000  0.00000000  1.0
  Cr  Cr7  1  0.00000000  0.44543780  0.00000000  1.0
  As  As8  1  0.82271492  0.82271492  0.00000000  1.0
  As  As9  1  0.17728508  0.00000000  0.00000000  1.0
  As  As10  1  0.00000000  0.17728508  0.00000000  1.0
  As  As11  1  0.16825763  0.48455826  0.50000000  1.0
  As  As12  1  0.51544174  0.68369937  0.50000000  1.0
  As  As13  1  0.31630063  0.83174237  0.50000000  1.0
  As  As14  1  0.68369937  0.51544174  0.50000000  1.0
  As  As15  1  0.83174237  0.31630063  0.50000000  1.0
  As  As16  1  0.48455826  0.16825763  0.50000000  1.0
  As  As17  1  0.36112192  0.36112192  0.00000000  1.0
  As  As18  1  0.63887808  0.00000000  0.00000000  1.0
  As  As19  1  0.00000000  0.63887808  0.00000000  1.0
  Rh  Rh20  1  0.71803674  0.71803674  0.50000000  1.0
  Rh  Rh21  1  0.28196326  0.00000000  0.50000000  1.0
  Rh  Rh22  1  1.00000000  0.28196326  0.50000000  1.0
  Rh  Rh23  1  0.17694750  0.37618487  0.00000000  1.0
  Rh  Rh24  1  0.62381513  0.80076364  0.00000000  1.0
  Rh  Rh25  1  0.19923636  0.82305250  0.00000000  1.0
  Rh  Rh26  1  0.80076364  0.62381513  0.00000000  1.0
  Rh  Rh27  1  0.82305250  0.19923636  0.00000000  1.0
  Rh  Rh28  1  0.37618487  0.17694750  0.00000000  1.0
  Rh  Rh29  1  0.35605453  0.48458049  0.50000000  1.0
  Rh  Rh30  1  0.51541951  0.87147504  0.50000000  1.0
  Rh  Rh31  1  0.12852496  0.64394547  0.50000000  1.0
  Rh  Rh32  1  0.87147504  0.51541951  0.50000000  1.0
  Rh  Rh33  1  0.64394547  0.12852496  0.50000000  1.0
  Rh  Rh34  1  0.48458049  0.35605453  0.50000000  1.0
  Rh  Rh35  1  0.00000000  0.00000000  0.00000000  1.0

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