Hf4Ga3OsN

High-Entropy Materials HEA

MP-ID: mp-3294649 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Hf4Ga3OsN

MP-ID

mp-3294649

Elements

Sites

Density

13.2031

g/cm³

Volume

283.58

Å³

Cell a

7.8095

Cell b

7.8095

Cell c

5.3690

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
22.77	3.9048	9.7	(2,-1,-1,0)
26.36	3.3816	12.2	(2,0,-2,0)
28.26	3.1579	13.7	(2,-1,-1,1)
33.38	2.6845	7.5	(0,0,0,2)
35.11	2.5563	45.8	(3,-1,-2,0)
35.99	2.4951	30.3	(1,0,-1,2)
39.03	2.3080	100.0	(3,-1,-2,1)
39.99	2.2544	9.8	(3,-3,0,0)
39.99	2.2544	19.6	(3,0,-3,0)
40.79	2.2121	69.7	(2,-1,-1,2)
43.02	2.1025	2.8	(2,0,-2,2)
46.51	1.9524	1.8	(4,-2,-2,0)
48.53	1.8758	1.7	(4,-1,-3,0)
49.69	1.8348	5.8	(4,-2,-2,1)
51.61	1.7708	1.3	(4,-1,-3,1)
53.05	1.7264	4.3	(3,0,-3,2)
54.25	1.6908	2.5	(4,-4,0,0)
54.25	1.6908	1.3	(4,0,-4,0)
56.57	1.6269	1.6	(2,-1,-1,3)
58.45	1.5790	13.7	(4,-2,-2,2)
58.45	1.5790	6.8	(2,2,-4,2)
59.58	1.5516	1.7	(5,-2,-3,0)
60.18	1.5376	4.3	(4,-1,-3,2)
62.29	1.4906	1.3	(3,-5,2,1)

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Energy Properties

Formation Energy/atom

-0.97772

eV/atom

Energy/atom

-31.76083

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.7608

eV/atom

Volume/atom

15.75

Å³

c/a Ratio

0.6875

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.444

Element Family

5d-TM

Solute Fraction

0.556

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

0.3130

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.200%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5463

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.281

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflth

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294649

Reference Citation

The crystal structure and related material properties of Hf4Ga3OsN were obtained from the Materials Project database (MP-ID: mp-3294649, 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_Hf4Ga3OsN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.80950109
_cell_length_b   7.80950139
_cell_length_c   5.36897727
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000696
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Ga3OsN
_chemical_formula_sum   'Hf8 Ga6 Os2 N2'
_cell_volume   283.57553687
_cell_formula_units_Z   2
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
  Hf  Hf0  1  0.23266915  1.00000000  0.25024858  1.0
  Hf  Hf1  1  0.76733085  0.00000000  0.74975142  1.0
  Hf  Hf2  1  1.00000000  0.23266915  0.25024858  1.0
  Hf  Hf3  1  0.00000000  0.76733085  0.74975142  1.0
  Hf  Hf4  1  0.76733085  0.76733085  0.25024858  1.0
  Hf  Hf5  1  0.23266915  0.23266915  0.74975142  1.0
  Hf  Hf6  1  0.66666700  0.33333300  0.50000000  1.0
  Hf  Hf7  1  0.33333300  0.66666700  0.50000000  1.0
  Ga  Ga8  1  0.59234500  1.00000000  0.23155035  1.0
  Ga  Ga9  1  0.40765500  0.00000000  0.76844965  1.0
  Ga  Ga10  1  1.00000000  0.59234500  0.23155035  1.0
  Ga  Ga11  1  0.00000000  0.40765500  0.76844965  1.0
  Ga  Ga12  1  0.40765500  0.40765500  0.23155035  1.0
  Ga  Ga13  1  0.59234500  0.59234500  0.76844965  1.0
  Os  Os14  1  0.33333300  0.66666700  0.00000000  1.0
  Os  Os15  1  0.66666700  0.33333300  0.00000000  1.0
  N  N16  1  0.00000000  0.00000000  0.00000000  1.0
  N  N17  1  0.00000000  0.00000000  0.50000000  1.0

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