YInRh

高熵材料 HEA 传统材料 TRA

MP-ID: mp-31347 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

YInRh

MP-ID

mp-31347

Elements

Sites

Density

8.0115

g/cm³

Volume

190.66

Å³

Cell a

7.4718

Cell b

7.4718

Cell c

3.9435

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

Yes

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
13.68	6.4708	4.9	(1,0,-1,0)
22.55	3.9435	7.6	(0,0,0,1)
23.82	3.7359	3.7	(2,-1,-1,0)
23.82	3.7359	1.9	(1,-2,1,0)
26.47	3.3675	1.1	(1,-1,0,1)
33.03	2.7121	66.5	(2,-1,-1,1)
33.03	2.7121	33.2	(1,-2,1,1)
35.90	2.5013	100.0	(2,0,-2,1)
36.75	2.4457	18.1	(3,-1,-2,0)
36.75	2.4457	36.2	(3,-2,-1,0)
41.88	2.1569	15.1	(3,0,-3,0)
41.88	2.1569	30.3	(3,-3,0,0)
43.54	2.0785	15.9	(3,-1,-2,1)
43.54	2.0785	31.8	(3,-2,-1,1)
46.03	1.9718	30.0	(0,0,0,2)
48.08	1.8924	1.8	(3,-3,0,1)
48.75	1.8680	2.8	(4,-2,-2,0)
48.75	1.8680	1.4	(2,-4,2,0)
50.88	1.7947	4.8	(4,-1,-3,0)
50.88	1.7947	2.4	(3,-4,1,0)
52.48	1.7438	1.3	(2,-1,-1,2)
54.34	1.6882	1.5	(4,-2,-2,1)
56.32	1.6335	5.4	(4,-1,-3,1)
56.32	1.6335	2.7	(3,-4,1,1)

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Energy Properties

Formation Energy/atom

-0.73056

eV/atom

Energy/atom

-6.27475

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.1769

eV/atom

Volume/atom

21.18

Å³

c/a Ratio

0.5278

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.5353

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.076%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4330

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.399

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnepu aaadspxs aaaemfsu aaaetzmm aaafiwcj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31347

Reference Citation

The crystal structure and related material properties of YInRh were obtained from the Materials Project database (MP-ID: mp-31347, 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_YInRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47181110
_cell_length_b   7.47180953
_cell_length_c   3.94354063
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999341
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YInRh
_chemical_formula_sum   'Y3 In3 Rh3'
_cell_volume   190.66398082
_cell_formula_units_Z   3
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  -0.00000000  0.59300188  0.50000000  1.0
  Y  Y1  1  0.40699812  0.40699812  0.50000000  1.0
  Y  Y2  1  0.59300188  0.00000000  0.50000000  1.0
  In  In3  1  0.00000000  0.25519126  0.00000000  1.0
  In  In4  1  0.25519126  -0.00000000  -0.00000000  1.0
  In  In5  1  0.74480874  0.74480874  -0.00000000  1.0
  Rh  Rh6  1  0.33333300  0.66666700  0.00000000  1.0
  Rh  Rh7  1  -0.00000000  0.00000000  0.50000000  1.0
  Rh  Rh8  1  0.66666700  0.33333300  -0.00000000  1.0

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