Y10IrOs3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295478 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Y10IrOs3

MP-ID

mp-3295478

Elements

Sites

Density

7.4596

g/cm³

Volume

367.73

Å³

Cell a

6.4403

Cell b

7.3446

Cell c

8.4604

α Angle

96.79

β Angle

112.11

γ Angle

89.99

Space Group

Point Group

Crystal System

Triclinic

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
11.38	7.7743	15.9	(0,0,1)
14.86	5.9597	6.9	(1,0,0)
14.91	5.9403	6.7	(1,0,-1)
18.78	4.7256	3.7	(1,-1,0)
18.80	4.7192	3.5	(1,1,-1)
19.70	4.5075	100.0	(1,1,0)
19.75	4.4962	98.7	(1,-1,-1)
22.88	3.8872	46.0	(0,0,2)
24.08	3.6965	39.0	(1,-1,1)
24.16	3.6842	38.3	(1,1,-2)
24.44	3.6423	4.5	(0,2,0)
25.65	3.4727	20.3	(0,2,-1)
26.23	3.3977	1.7	(1,1,1)
26.32	3.3856	1.8	(1,-1,-2)
27.70	3.2201	10.0	(2,0,-1)
28.09	3.1767	8.4	(1,-2,0)
28.10	3.1758	8.9	(1,2,-1)
29.35	3.0433	4.5	(1,2,0)
29.39	3.0389	4.8	(1,-2,-1)
29.99	2.9799	4.0	(2,0,0)
30.09	2.9701	4.2	(2,0,-2)
30.34	2.9460	18.6	(2,1,-1)
30.36	2.9444	18.3	(2,-1,-1)
31.37	2.8514	21.6	(1,-2,1)

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Energy Properties

Formation Energy/atom

-0.38815

eV/atom

Energy/atom

-29.99179

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.9918

eV/atom

Volume/atom

26.27

Å³

c/a Ratio

1.3137

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1961

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.714

Element Family

4d-TM

Solute Fraction

0.286

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7589

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3098

J/mol·K

Ω Parameter

0.3726

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.091%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4427

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.071

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6908

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmze

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295478

Reference Citation

The crystal structure and related material properties of Y10IrOs3 were obtained from the Materials Project database (MP-ID: mp-3295478, 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_Y10IrOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44024753
_cell_length_b   7.34456011
_cell_length_c   8.46041374
_cell_angle_alpha   96.78556933
_cell_angle_beta   112.10956994
_cell_angle_gamma   89.99099295
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y10IrOs3
_chemical_formula_sum   'Y10 Ir1 Os3'
_cell_volume   367.73259246
_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  0.97599900  0.91331906  0.18125190  1.0
  Y  Y1  1  0.79414394  0.58556319  0.81728104  1.0
  Y  Y2  1  0.01984102  0.08603890  0.81301346  1.0
  Y  Y3  1  0.20327480  0.41493367  0.18055837  1.0
  Y  Y4  1  0.64809414  0.81804998  0.43650416  1.0
  Y  Y5  1  0.21149528  0.68083545  0.56468558  1.0
  Y  Y6  1  0.35383337  0.18045455  0.56642763  1.0
  Y  Y7  1  0.79226952  0.32080869  0.43616745  1.0
  Y  Y8  1  0.42295658  0.74913994  0.99900751  1.0
  Y  Y9  1  0.57608622  0.24990872  0.99970268  1.0
  Ir  Ir10  1  0.39647860  0.07823859  0.22403673  1.0
  Os  Os11  1  0.82535576  0.57776073  0.21943808  1.0
  Os  Os12  1  0.60661451  0.92307365  0.78021450  1.0
  Os  Os13  1  0.17355827  0.42187388  0.78171290  1.0

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