Yb4Ga2(OsRu)3

高熵材料 HEA

MP-ID: mp-3295682 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Yb4Ga2(OsRu)3

MP-ID

mp-3295682

Elements

Sites

Density

13.6717

g/cm³

Volume

207.15

Å³

Cell a

5.2275

Cell b

5.2678

Cell c

8.7088

α Angle

90.00

β Angle

90.00

γ Angle

120.26

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
10.16	8.7088	100.0	(0,0,1)
19.51	4.5503	1.0	(1,-1,0)
19.51	4.5502	1.0	(0,1,0)
19.66	4.5154	6.4	(1,0,0)
20.40	4.3544	2.8	(0,0,2)
22.18	4.0086	1.2	(1,0,1)
28.37	3.1460	6.6	(1,-1,2)
28.37	3.1460	6.6	(0,1,2)
28.48	3.1344	4.7	(1,0,2)
30.80	2.9029	8.0	(0,0,3)
34.04	2.6339	27.3	(1,-2,0)
34.31	2.6137	22.9	(2,-1,0)
34.31	2.6136	22.9	(1,1,0)
35.61	2.5211	2.0	(1,-2,1)
36.72	2.4473	65.3	(1,-1,3)
36.72	2.4473	65.3	(0,1,3)
36.81	2.4418	59.1	(1,0,3)
39.61	2.2752	15.1	(2,-2,0)
39.61	2.2751	15.1	(0,2,0)
39.93	2.2577	15.9	(2,0,0)
40.01	2.2537	69.5	(1,-2,2)
40.24	2.2410	75.5	(2,-1,2)
40.24	2.2409	75.5	(1,1,2)
41.00	2.2013	66.4	(2,-2,1)

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Energy Properties

Formation Energy/atom

-0.56243

eV/atom

Energy/atom

-34.24846

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.2485

eV/atom

Volume/atom

17.26

Å³

c/a Ratio

1.6660

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

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

Yb · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3580

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2902

J/mol·K

Ω Parameter

144.1740

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.856%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4923

smaller = more stable mixing

VEC

9.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.148

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9796

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnha

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295682

Reference Citation

The crystal structure and related material properties of Yb4Ga2(OsRu)3 were obtained from the Materials Project database (MP-ID: mp-3295682, 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_Yb4Ga2(OsRu)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22751538
_cell_length_b   5.26777198
_cell_length_c   8.70878404
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.25700540
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb4Ga2(OsRu)3
_chemical_formula_sum   'Yb4 Ga2 Os3 Ru3'
_cell_volume   207.14759124
_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
  Yb  Yb0  1  0.66966354  0.33484794  0.56590045  1.0
  Yb  Yb1  1  0.33961838  0.66981547  0.44389036  1.0
  Yb  Yb2  1  0.33961838  0.66981547  0.05610964  1.0
  Yb  Yb3  1  0.66966354  0.33484794  0.93409955  1.0
  Ga  Ga4  1  0.81520133  0.65623710  0.25000000  1.0
  Ga  Ga5  1  0.81521788  0.15894202  0.25000000  1.0
  Os  Os6  1  0.16193489  0.33146484  0.75000000  1.0
  Os  Os7  1  0.16196185  0.83047504  0.75000000  1.0
  Os  Os8  1  0.64345783  0.82173110  0.75000000  1.0
  Ru  Ru9  1  0.02755598  0.01379272  0.49208060  1.0
  Ru  Ru10  1  0.02755598  0.01379272  0.00791940  1.0
  Ru  Ru11  1  0.32854742  0.16423763  0.25000000  1.0

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