Y3RhI3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295353 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Y3RhI3

MP-ID

mp-3295353

Elements

Sites

Density

5.4269

g/cm³

Volume

459.18

Å³

Cell a

4.2246

Cell b

8.8460

Cell c

12.3110

α Angle

86.44

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

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
7.19	12.2872	27.5	(0,0,1)
10.02	8.8289	25.0	(0,1,0)
11.97	7.3909	2.9	(0,1,1)
12.70	6.9676	1.7	(0,1,-1)
18.10	4.9020	2.7	(0,1,-2)
21.81	4.0746	3.7	(0,2,-1)
22.25	3.9951	1.9	(1,0,1)
24.08	3.6955	10.7	(0,2,2)
24.27	3.6677	2.8	(1,1,1)
24.52	3.6302	1.2	(0,1,-3)
24.64	3.6125	1.5	(1,1,-1)
25.57	3.4838	13.6	(0,2,-2)
25.59	3.4810	19.3	(1,0,2)
27.20	3.2780	5.4	(1,1,2)
27.88	3.2002	6.0	(1,1,-2)
28.80	3.1001	5.1	(0,2,3)
29.07	3.0718	53.9	(0,0,4)
29.26	3.0522	100.0	(1,2,0)
29.86	2.9924	17.3	(1,2,1)
30.21	2.9589	4.8	(0,1,4)
30.40	2.9406	7.8	(1,0,3)
30.48	2.9328	11.6	(1,2,-1)
30.69	2.9135	1.2	(0,2,-3)
31.42	2.8468	6.9	(0,1,-4)

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Energy Properties

Formation Energy/atom

-1.26606

eV/atom

Energy/atom

-23.94507

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.9451

eV/atom

Volume/atom

32.80

Å³

c/a Ratio

2.9141

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4140

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.429

Element Family

4d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.8534

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.201%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6771

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.292

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmuj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295353

Reference Citation

The crystal structure and related material properties of Y3RhI3 were obtained from the Materials Project database (MP-ID: mp-3295353, 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_Y3RhI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22461549
_cell_length_b   8.84597492
_cell_length_c   12.31095709
_cell_angle_alpha   86.43588736
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3RhI3
_chemical_formula_sum   'Y6 Rh2 I6'
_cell_volume   459.18099969
_cell_formula_units_Z   2
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  0.75000000  0.13695796  0.12852664  1.0
  Y  Y1  1  0.25000000  0.86304204  0.87147336  1.0
  Y  Y2  1  0.75000000  0.09888210  0.68096966  1.0
  Y  Y3  1  0.25000000  0.90111790  0.31903034  1.0
  Y  Y4  1  0.25000000  0.25651267  0.89733340  1.0
  Y  Y5  1  0.75000000  0.74348733  0.10266660  1.0
  Rh  Rh6  1  0.75000000  0.05397733  0.90560330  1.0
  Rh  Rh7  1  0.25000000  0.94602267  0.09439670  1.0
  I  I8  1  0.25000000  0.35458400  0.63641000  1.0
  I  I9  1  0.75000000  0.64541600  0.36359000  1.0
  I  I10  1  0.75000000  0.14379144  0.39448196  1.0
  I  I11  1  0.25000000  0.85620856  0.60551804  1.0
  I  I12  1  0.25000000  0.42484397  0.13352343  1.0
  I  I13  1  0.75000000  0.57515603  0.86647657  1.0

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