Sc4Ga2(OsRu)3

高熵材料 HEA

MP-ID: mp-3293091 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Sc4Ga2(OsRu)3

MP-ID

mp-3293091

Elements

Sites

Density

10.0134

g/cm³

Volume

197.87

Å³

Cell a

5.1608

Cell b

5.1608

Cell c

8.5798

α Angle

90.00

β Angle

90.00

γ Angle

120.01

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
10.31	8.5798	100.0	(0,0,0,1)
19.86	4.4697	14.6	(1,-1,0,0)
19.87	4.4687	33.7	(1,0,-1,0)
20.71	4.2899	52.0	(0,0,0,2)
22.43	3.9640	10.4	(1,-1,0,1)
22.43	3.9633	30.6	(1,0,-1,1)
28.85	3.0950	3.5	(1,-1,0,2)
28.85	3.0947	2.2	(1,0,-1,2)
31.28	2.8599	8.0	(0,0,0,3)
34.77	2.5804	1.7	(2,-1,-1,0)
34.77	2.5798	1.6	(1,1,-2,0)
36.36	2.4710	1.5	(2,-1,-1,1)
36.37	2.4705	2.2	(1,1,-2,1)
37.33	2.4090	14.1	(1,-1,0,3)
37.33	2.4089	35.1	(1,0,-1,3)
40.36	2.2348	6.4	(2,-2,0,0)
40.37	2.2343	13.1	(2,0,-2,0)
40.81	2.2112	61.0	(2,-1,-1,2)
40.82	2.2108	25.3	(1,1,-2,2)
41.77	2.1627	46.8	(2,-2,0,1)
41.78	2.1622	91.6	(2,0,-2,1)
42.13	2.1450	37.7	(0,0,0,4)
45.78	1.9820	21.4	(2,-2,0,2)
45.79	1.9817	45.6	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.54613

eV/atom

Energy/atom

-25.85519

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.8552

eV/atom

Volume/atom

16.49

Å³

c/a Ratio

1.6625

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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

Sc · 0.333

Element Family

3d-TM

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

0.6784

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.981%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3762

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.502

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9796

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjlj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293091

Reference Citation

The crystal structure and related material properties of Sc4Ga2(OsRu)3 were obtained from the Materials Project database (MP-ID: mp-3293091, 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_Sc4Ga2(OsRu)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16074523
_cell_length_b   5.16074522
_cell_length_c   8.57982070
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.01463918
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4Ga2(OsRu)3
_chemical_formula_sum   'Sc4 Ga2 Os3 Ru3'
_cell_volume   197.86528238
_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
  Sc  Sc0  1  0.32742028  0.67257972  0.44075733  1.0
  Sc  Sc1  1  0.66497556  0.33502444  0.57088570  1.0
  Sc  Sc2  1  0.66497556  0.33502444  0.92911430  1.0
  Sc  Sc3  1  0.32742028  0.67257972  0.05924267  1.0
  Ga  Ga4  1  0.34340665  0.16611081  0.25000000  1.0
  Ga  Ga5  1  0.83388919  0.65659335  0.25000000  1.0
  Os  Os6  1  0.16910640  0.33477272  0.75000000  1.0
  Os  Os7  1  0.17685752  0.82314248  0.75000000  1.0
  Os  Os8  1  0.66522728  0.83089360  0.75000000  1.0
  Ru  Ru9  1  0.99742442  0.00257558  0.00235158  1.0
  Ru  Ru10  1  0.83186944  0.16813056  0.25000000  1.0
  Ru  Ru11  1  0.99742442  0.00257558  0.49764842  1.0

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