Mg4Ga6ReMo

High-Entropy Materials HEA

MP-ID: mp-3293567 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg4Ga6ReMo

MP-ID

mp-3293567

Elements

Sites

Density

6.4623

g/cm³

Volume

204.98

Å³

Cell a

5.1783

Cell b

5.1783

Cell c

8.6070

α Angle

90.00

β Angle

90.00

γ Angle

117.36

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
10.28	8.6070	19.2	(0,0,0,1)
19.30	4.5990	43.7	(1,0,-1,0)
19.30	4.5990	43.7	(0,1,-1,0)
20.07	4.4238	9.3	(1,-1,0,0)
20.64	4.3035	80.1	(0,0,0,2)
21.91	4.0563	48.8	(1,0,-1,1)
21.91	4.0563	48.8	(0,1,-1,1)
22.60	3.9345	1.5	(1,-1,0,1)
28.40	3.1423	2.8	(1,0,-1,2)
28.40	3.1423	2.8	(0,1,-1,2)
28.95	3.0847	8.5	(1,-1,0,2)
31.17	2.8690	1.5	(0,0,0,3)
33.29	2.6917	10.9	(1,1,-2,0)
34.93	2.5690	2.4	(1,1,-2,1)
36.27	2.4771	4.5	(2,-1,-1,1)
36.27	2.4771	4.5	(1,-2,1,1)
36.93	2.4342	32.5	(1,0,-1,3)
36.93	2.4342	32.5	(0,1,-1,3)
37.36	2.4071	2.5	(1,-1,0,3)
39.18	2.2995	2.9	(2,0,-2,0)
39.18	2.2995	2.9	(0,2,-2,0)
39.49	2.2821	11.5	(1,1,-2,2)
40.61	2.2216	68.4	(2,0,-2,1)
40.61	2.2216	68.4	(0,2,-2,1)

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Energy Properties

Formation Energy/atom

-0.21524

eV/atom

Energy/atom

-13.86661

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.8666

eV/atom

Volume/atom

17.08

Å³

c/a Ratio

1.6621

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0237

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

0.9887

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.987%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2781

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.369

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkdr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293567

Reference Citation

The crystal structure and related material properties of Mg4Ga6ReMo were obtained from the Materials Project database (MP-ID: mp-3293567, 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_Mg4Ga6ReMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17833697
_cell_length_b   5.17833569
_cell_length_c   8.60696730
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   117.36165094
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Ga6ReMo
_chemical_formula_sum   'Mg4 Ga6 Re1 Mo1'
_cell_volume   204.97640835
_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
  Mg  Mg0  1  0.67662002  0.32337998  0.06912506  1.0
  Mg  Mg1  1  0.32326501  0.67673499  0.93180006  1.0
  Mg  Mg2  1  0.32326501  0.67673499  0.56819994  1.0
  Mg  Mg3  1  0.67662002  0.32337998  0.43087494  1.0
  Ga  Ga4  1  0.82991165  0.64270668  0.75000000  1.0
  Ga  Ga5  1  0.17012589  0.35828570  0.25000000  1.0
  Ga  Ga6  1  0.35729332  0.17008835  0.75000000  1.0
  Ga  Ga7  1  0.64171430  0.82987411  0.25000000  1.0
  Ga  Ga8  1  0.00078938  0.99921062  0.49960986  1.0
  Ga  Ga9  1  0.00078938  0.99921062  0.00039014  1.0
  Re  Re10  1  0.15558599  0.84441401  0.25000000  1.0
  Mo  Mo11  1  0.84402202  0.15597798  0.75000000  1.0

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