Y10Ir3Os

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293853 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Y10Ir3Os

MP-ID

mp-3293853

Elements

Sites

Density

7.4491

g/cm³

Volume

369.14

Å³

Cell a

6.5342

Cell b

7.2530

Cell c

8.4796

α Angle

96.37

β Angle

112.30

γ Angle

89.97

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
11.36	7.7891	17.3	(0,0,1)
14.67	6.0394	7.1	(1,0,0)
14.74	6.0117	6.6	(1,0,-1)
18.74	4.7342	3.6	(1,-1,0)
18.78	4.7262	3.3	(1,1,-1)
19.61	4.5274	100.0	(1,1,0)
19.68	4.5109	98.3	(1,-1,-1)
22.83	3.8945	43.9	(0,0,2)
24.05	3.6997	39.9	(1,-1,1)
24.16	3.6832	39.1	(1,1,-2)
24.73	3.6004	6.4	(0,2,0)
25.99	3.4283	19.5	(0,2,-1)
26.10	3.4145	2.4	(1,1,1)
26.23	3.3974	2.6	(1,-1,-2)
27.30	3.2670	10.4	(2,0,-1)
28.28	3.1561	8.9	(1,-2,0)
28.28	3.1554	9.8	(1,2,-1)
29.45	3.0327	3.8	(1,2,0)
29.52	3.0263	4.0	(1,-2,-1)
29.58	3.0197	4.9	(2,0,0)
29.72	3.0058	5.5	(2,0,-2)
30.02	2.9765	18.3	(2,1,-1)
30.05	2.9738	18.3	(2,-1,-1)
31.58	2.8334	20.1	(1,-2,1)

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Energy Properties

Formation Energy/atom

-0.60129

eV/atom

Energy/atom

-30.11553

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.1155

eV/atom

Volume/atom

26.37

Å³

c/a Ratio

1.2977

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2640

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000720

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

0.3069

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.945%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4427

smaller = more stable mixing

VEC

4.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.338

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6908

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkor

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293853

Reference Citation

The crystal structure and related material properties of Y10Ir3Os were obtained from the Materials Project database (MP-ID: mp-3293853, 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_Y10Ir3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53417627
_cell_length_b   7.25296517
_cell_length_c   8.47964251
_cell_angle_alpha   96.37459931
_cell_angle_beta   112.29731667
_cell_angle_gamma   89.97431695
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y10Ir3Os
_chemical_formula_sum   'Y10 Ir3 Os1'
_cell_volume   369.14115244
_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  0.97494172  0.91481419  0.18552068  1.0
  Y  Y1  1  0.79279875  0.58496221  0.82100489  1.0
  Y  Y2  1  0.02390687  0.08520227  0.81614832  1.0
  Y  Y3  1  0.20944925  0.41549850  0.18499884  1.0
  Y  Y4  1  0.65433987  0.81853980  0.43776542  1.0
  Y  Y5  1  0.21191679  0.67999352  0.56004895  1.0
  Y  Y6  1  0.34870401  0.18026513  0.56185743  1.0
  Y  Y7  1  0.78676686  0.32137281  0.43727737  1.0
  Y  Y8  1  0.42794215  0.75004792  0.00016677  1.0
  Y  Y9  1  0.57242882  0.25058164  0.00060960  1.0
  Ir  Ir10  1  0.60615698  0.92632555  0.77897243  1.0
  Ir  Ir11  1  0.17253534  0.42506998  0.78143590  1.0
  Ir  Ir12  1  0.39156860  0.07374243  0.21990301  1.0
  Os  Os13  1  0.82654500  0.57358504  0.21429139  1.0

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