Y5P12Ir13Ru6

高熵材料 HEA

MP-ID: mp-3293323 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Y5P12Ir13Ru6

MP-ID

mp-3293323

Elements

Sites

Density

12.0271

g/cm³

Volume

541.42

Å³

Cell a

12.5467

Cell b

12.5424

Cell c

3.9615

α Angle

90.00

β Angle

90.00

γ Angle

119.72

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
8.11	10.8966	16.3	(1,0,-1,0)
8.12	10.8928	3.3	(0,1,-1,0)
8.15	10.8485	6.6	(1,-1,0,0)
14.06	6.2990	10.0	(1,1,-2,0)
14.12	6.2711	3.9	(1,-2,1,0)
16.27	5.4483	1.2	(2,0,-2,0)
16.27	5.4464	1.6	(0,2,-2,0)
16.34	5.4242	1.2	(2,-2,0,0)
21.55	4.1231	9.2	(2,1,-3,0)
21.56	4.1225	4.9	(1,2,-3,0)
21.62	4.1111	6.7	(3,-1,-2,0)
21.63	4.1095	5.1	(1,-3,2,0)
21.66	4.1033	4.7	(3,-2,-1,0)
21.66	4.1023	6.8	(2,-3,1,0)
23.90	3.7231	1.3	(1,0,-1,1)
23.90	3.7230	5.0	(0,1,-1,1)
23.91	3.7212	2.8	(1,-1,0,1)
24.51	3.6322	1.6	(3,0,-3,0)
24.62	3.6162	3.8	(3,-3,0,0)
26.58	3.3535	4.7	(1,1,-2,1)
26.61	3.3496	6.1	(2,-1,-1,1)
26.62	3.3492	3.2	(1,-2,1,1)
27.89	3.1992	1.9	(2,-2,0,1)
28.34	3.1495	18.5	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

-0.98157

eV/atom

Energy/atom

-29.94856

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.9486

eV/atom

Volume/atom

15.04

Å³

c/a Ratio

0.3157

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0052

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

Ir · 0.361

Element Family

5d-TM

Solute Fraction

0.639

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3068

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8649

J/mol·K

Ω Parameter

1.1670

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.571%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3376

smaller = more stable mixing

VEC

6.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.564

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9427

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjuh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293323

Reference Citation

The crystal structure and related material properties of Y5P12Ir13Ru6 were obtained from the Materials Project database (MP-ID: mp-3293323, 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_Y5P12Ir13Ru6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.54673900
_cell_length_b   12.54241959
_cell_length_c   3.96154084
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.71784482
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y5P12Ir13Ru6
_chemical_formula_sum   'Y5 P12 Ir13 Ru6'
_cell_volume   541.42054147
_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  0.66789990  0.33358305  0.00000000  1.0
  Y  Y1  1  0.33275408  0.66522445  0.00000000  1.0
  Y  Y2  1  0.81765921  0.00173009  0.50000000  1.0
  Y  Y3  1  0.18245076  0.18358942  0.50000000  1.0
  Y  Y4  1  0.99962444  0.81674425  0.50000000  1.0
  P  P5  1  0.64456444  0.00493090  0.00000000  1.0
  P  P6  1  0.36381797  0.36348582  0.00000000  1.0
  P  P7  1  0.99936788  0.63602547  0.00000000  1.0
  P  P8  1  0.68877619  0.51993730  0.50000000  1.0
  P  P9  1  0.82990483  0.30795210  0.50000000  1.0
  P  P10  1  0.30887038  0.82905440  0.50000000  1.0
  P  P11  1  0.51951992  0.68669040  0.50000000  1.0
  P  P12  1  0.18200630  0.00094492  0.00000000  1.0
  P  P13  1  0.81907648  0.81981653  0.00000000  1.0
  P  P14  1  0.99743181  0.18137194  0.00000000  1.0
  P  P15  1  0.48040171  0.17076728  0.50000000  1.0
  P  P16  1  0.16759003  0.48007952  0.50000000  1.0
  Ir  Ir17  1  0.62500986  0.80780999  0.00000000  1.0
  Ir  Ir18  1  0.18210280  0.37545155  0.00000000  1.0
  Ir  Ir19  1  0.37782525  0.18223434  0.00000000  1.0
  Ir  Ir20  1  0.19423722  0.81795282  0.00000000  1.0
  Ir  Ir21  1  0.80473721  0.62364637  0.00000000  1.0
  Ir  Ir22  1  0.86826985  0.50589432  0.50000000  1.0
  Ir  Ir23  1  0.49286684  0.36381400  0.50000000  1.0
  Ir  Ir24  1  0.63633975  0.12866205  0.50000000  1.0
  Ir  Ir25  1  0.12898954  0.63773518  0.50000000  1.0
  Ir  Ir26  1  0.36021393  0.49217286  0.50000000  1.0
  Ir  Ir27  1  0.50389857  0.86439019  0.50000000  1.0
  Ir  Ir28  1  0.00041124  0.00009208  0.00000000  1.0
  Ir  Ir29  1  0.45810781  0.99597808  0.00000000  1.0
  Ru  Ru30  1  0.71283421  0.71313060  0.50000000  1.0
  Ru  Ru31  1  0.00152977  0.28887777  0.50000000  1.0
  Ru  Ru32  1  0.54360852  0.54707787  0.00000000  1.0
  Ru  Ru33  1  0.00137451  0.45496367  0.00000000  1.0
  Ru  Ru34  1  0.81943841  0.19804296  0.00000000  1.0
  Ru  Ru35  1  0.28648737  0.00014849  0.50000000  1.0

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