Lu3Ga8HgOs3

High-Entropy Materials HEA

MP-ID: mp-3296618 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Lu3Ga8HgOs3

MP-ID

mp-3296618

Elements

Sites

Density

12.0372

g/cm³

Volume

255.76

Å³

Cell a

6.3476

Cell b

6.3476

Cell c

6.3476

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 21)

2θ	d (Å)	I	hkl
19.78	4.4884	3.1	(1,1,0)
24.29	3.6648	4.3	(1,1,1)
28.12	3.1738	24.5	(2,0,0)
31.52	2.8387	12.7	(2,1,0)
34.61	2.5914	3.6	(2,1,1)
40.18	2.2442	100.0	(2,2,0)
42.74	2.1159	5.1	(2,2,1)
45.17	2.0073	3.1	(3,1,0)
47.51	1.9139	2.9	(3,1,1)
49.76	1.8324	9.5	(2,2,2)
58.13	1.5869	14.5	(4,0,0)
60.10	1.5395	5.2	(3,2,2)
65.80	1.4194	16.0	(4,2,0)
67.64	1.3852	1.9	(4,2,1)
69.45	1.3533	2.0	(3,3,2)
73.02	1.2957	27.0	(4,2,2)
74.78	1.2695	2.0	(4,3,0)
78.26	1.2216	1.0	(3,3,3)
81.69	1.1787	3.7	(4,3,2)
83.40	1.1589	1.2	(5,2,1)
86.79	1.1221	8.1	(4,4,0)

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Energy Properties

Formation Energy/atom

-0.53497

eV/atom

Energy/atom

-28.14200

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.1420

eV/atom

Volume/atom

17.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0038

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.533

Element Family

PostTransition-Noble

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

10.4486

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.081%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3014

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.129

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfora

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296618

Reference Citation

The crystal structure and related material properties of Lu3Ga8HgOs3 were obtained from the Materials Project database (MP-ID: mp-3296618, 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_Lu3Ga8HgOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34757864
_cell_length_b   6.34757864
_cell_length_c   6.34757864
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu3Ga8HgOs3
_chemical_formula_sum   'Lu3 Ga8 Hg1 Os3'
_cell_volume   255.75508135
_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
  Lu  Lu0  1  0.50000000  0.00000000  0.00000000  1.0
  Lu  Lu1  1  0.00000000  0.50000000  0.00000000  1.0
  Lu  Lu2  1  0.00000000  0.00000000  0.50000000  1.0
  Ga  Ga3  1  0.28943264  0.28943264  0.28943264  1.0
  Ga  Ga4  1  0.71056736  0.71056736  0.71056736  1.0
  Ga  Ga5  1  0.71056736  0.71056736  0.28943264  1.0
  Ga  Ga6  1  0.71056736  0.28943264  0.71056736  1.0
  Ga  Ga7  1  0.28943264  0.28943264  0.71056736  1.0
  Ga  Ga8  1  0.28943264  0.71056736  0.28943264  1.0
  Ga  Ga9  1  0.28943264  0.71056736  0.71056736  1.0
  Ga  Ga10  1  0.71056736  0.28943264  0.28943264  1.0
  Hg  Hg11  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os12  1  0.00000000  0.50000000  0.50000000  1.0
  Os  Os13  1  0.50000000  0.00000000  0.50000000  1.0
  Os  Os14  1  0.50000000  0.50000000  0.00000000  1.0

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