Y8Zr2Ir5Rh

高熵材料 HEA

MP-ID: mp-3293485 · Space group: P4cc (#103)

Materials Project API

Basic Information

Formula

Y8Zr2Ir5Rh

MP-ID

mp-3293485

Elements

Sites

Density

8.8420

g/cm³

Volume

735.31

Å³

Cell a

10.8230

Cell b

10.8230

Cell c

6.2774

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4cc

Point Group

4mm

Crystal System

Tetragonal

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
8.17	10.8230	8.3	(1,0,0)
16.38	5.4115	7.5	(2,0,0)
18.33	4.8402	3.7	(2,1,0)
23.21	3.8331	100.0	(2,1,1)
23.25	3.8265	7.6	(2,2,0)
26.04	3.4225	20.9	(3,1,0)
28.44	3.1387	12.1	(0,0,2)
29.63	3.0145	1.7	(1,0,2)
29.73	3.0049	40.1	(3,1,1)
30.79	2.9040	2.6	(1,1,2)
32.99	2.7151	15.2	(2,0,2)
33.08	2.7081	80.7	(3,2,1)
33.11	2.7057	2.4	(4,0,0)
34.04	2.6335	60.0	(2,1,2)
35.18	2.5510	11.2	(3,3,0)
37.04	2.4268	1.9	(2,2,2)
37.12	2.4218	55.9	(4,1,1)
37.15	2.4201	71.6	(4,2,0)
38.00	2.3680	25.6	(3,0,2)
38.93	2.3132	60.2	(3,1,2)
39.92	2.2581	12.2	(4,2,1)
41.63	2.1694	17.9	(3,2,2)
42.59	2.1226	9.7	(5,1,0)
44.19	2.0494	38.8	(4,0,2)

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Energy Properties

Formation Energy/atom

-0.86858

eV/atom

Energy/atom

-31.73992

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.7399

eV/atom

Volume/atom

22.98

Å³

c/a Ratio

0.5800

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0047

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

Y · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1433

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5052

J/mol·K

Ω Parameter

0.3698

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.762%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4719

smaller = more stable mixing

VEC

5.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-55.559

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8247

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkan

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293485

Reference Citation

The crystal structure and related material properties of Y8Zr2Ir5Rh were obtained from the Materials Project database (MP-ID: mp-3293485, 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_Y8Zr2Ir5Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.82297753
_cell_length_b   10.82297753
_cell_length_c   6.27738676
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y8Zr2Ir5Rh
_chemical_formula_sum   'Y16 Zr4 Ir10 Rh2'
_cell_volume   735.31326539
_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  0.28871855  0.08736867  0.37994145  1.0
  Y  Y1  1  0.28871855  0.91263133  0.87994145  1.0
  Y  Y2  1  0.71128145  0.08736867  0.87994145  1.0
  Y  Y3  1  0.71128145  0.91263133  0.37994145  1.0
  Y  Y4  1  0.58736867  0.78871855  0.87994145  1.0
  Y  Y5  1  0.58736867  0.21128145  0.37994145  1.0
  Y  Y6  1  0.41263133  0.78871855  0.37994145  1.0
  Y  Y7  1  0.41263133  0.21128145  0.87994145  1.0
  Y  Y8  1  0.21033842  0.41239887  0.61996936  1.0
  Y  Y9  1  0.21033842  0.58760113  0.11996936  1.0
  Y  Y10  1  0.78966158  0.41239887  0.11996936  1.0
  Y  Y11  1  0.78966158  0.58760113  0.61996936  1.0
  Y  Y12  1  0.91239887  0.71033842  0.11996936  1.0
  Y  Y13  1  0.91239887  0.28966158  0.61996936  1.0
  Y  Y14  1  0.08760113  0.71033842  0.61996936  1.0
  Y  Y15  1  0.08760113  0.28966158  0.11996936  1.0
  Zr  Zr16  1  0.00000000  0.00000000  0.50053664  1.0
  Zr  Zr17  1  0.00000000  0.00000000  0.00053664  1.0
  Zr  Zr18  1  0.50000000  0.50000000  0.00053664  1.0
  Zr  Zr19  1  0.50000000  0.50000000  0.50053664  1.0
  Ir  Ir20  1  0.85549549  0.14302362  0.24999858  1.0
  Ir  Ir21  1  0.85549549  0.85697638  0.74999858  1.0
  Ir  Ir22  1  0.14450451  0.14302362  0.74999858  1.0
  Ir  Ir23  1  0.14450451  0.85697638  0.24999858  1.0
  Ir  Ir24  1  0.64302362  0.35549549  0.74999858  1.0
  Ir  Ir25  1  0.64302362  0.64450451  0.24999858  1.0
  Ir  Ir26  1  0.35697638  0.35549549  0.24999858  1.0
  Ir  Ir27  1  0.35697638  0.64450451  0.74999858  1.0
  Ir  Ir28  1  0.00000000  0.50000000  0.87385071  1.0
  Ir  Ir29  1  0.00000000  0.50000000  0.37385071  1.0
  Rh  Rh30  1  0.50000000  0.00000000  0.12543943  1.0
  Rh  Rh31  1  0.50000000  0.00000000  0.62543943  1.0

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