Y3Ga8Os3Pb

高熵材料 HEA

MP-ID: mp-3295109 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Y3Ga8Os3Pb

MP-ID

mp-3295109

Elements

Sites

Density

9.9719

g/cm³

Volume

266.83

Å³

Cell a

6.4380

Cell b

6.4380

Cell c

6.4380

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 22)

2θ	d (Å)	I	hkl
23.94	3.7170	25.5	(1,1,1)
27.71	3.2190	17.1	(2,0,0)
31.06	2.8791	10.9	(2,1,0)
34.11	2.6283	1.7	(2,1,1)
39.59	2.2762	100.0	(2,2,0)
42.11	2.1460	5.8	(2,2,1)
44.50	2.0359	2.3	(3,1,0)
46.80	1.9411	16.4	(3,1,1)
49.02	1.8585	7.7	(2,2,2)
51.16	1.7856	2.9	(3,2,0)
57.24	1.6095	13.5	(4,0,0)
59.17	1.5614	5.0	(4,1,0)
62.93	1.4770	4.3	(3,3,1)
64.76	1.4396	14.7	(4,2,0)
66.56	1.4049	1.2	(4,2,1)
68.34	1.3726	2.0	(3,3,2)
71.84	1.3141	24.3	(4,2,2)
73.56	1.2876	2.1	(4,3,0)
76.96	1.2390	5.5	(3,3,3)
80.31	1.1955	4.1	(4,3,2)
85.28	1.1381	7.0	(4,4,0)
88.57	1.1041	2.1	(4,3,3)

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Energy Properties

Formation Energy/atom

-0.55432

eV/atom

Energy/atom

-25.06924

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.0692

eV/atom

Volume/atom

17.79

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.533

Element Family

PostTransition-Noble

Solute Fraction

0.467

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6407

J/mol·K

Ω Parameter

0.6473

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.213%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3436

smaller = more stable mixing

VEC

4.067

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.209

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmkz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295109

Reference Citation

The crystal structure and related material properties of Y3Ga8Os3Pb were obtained from the Materials Project database (MP-ID: mp-3295109, 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_Y3Ga8Os3Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43794707
_cell_length_b   6.43794707
_cell_length_c   6.43794707
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Ga8Os3Pb
_chemical_formula_sum   'Y3 Ga8 Os3 Pb1'
_cell_volume   266.83463799
_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  0.50000000  0.00000000  0.00000000  1.0
  Y  Y1  1  0.00000000  0.50000000  0.00000000  1.0
  Y  Y2  1  0.00000000  0.00000000  0.50000000  1.0
  Ga  Ga3  1  0.29384459  0.29384459  0.29384459  1.0
  Ga  Ga4  1  0.70615541  0.70615541  0.70615541  1.0
  Ga  Ga5  1  0.70615541  0.70615541  0.29384459  1.0
  Ga  Ga6  1  0.70615541  0.29384459  0.70615541  1.0
  Ga  Ga7  1  0.29384459  0.29384459  0.70615541  1.0
  Ga  Ga8  1  0.29384459  0.70615541  0.29384459  1.0
  Ga  Ga9  1  0.29384459  0.70615541  0.70615541  1.0
  Ga  Ga10  1  0.70615541  0.29384459  0.29384459  1.0
  Os  Os11  1  0.00000000  0.50000000  0.50000000  1.0
  Os  Os12  1  0.50000000  0.00000000  0.50000000  1.0
  Os  Os13  1  0.50000000  0.50000000  0.00000000  1.0
  Pb  Pb14  1  0.00000000  0.00000000  0.00000000  1.0

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