Mg6NbGa

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1016596 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6NbGa

MP-ID

mp-1016596

Elements

Sites

Density

3.1186

g/cm³

Volume

328.48

Å³

Cell a

4.8640

Cell b

6.2690

Cell c

10.7726

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
16.36	5.4183	70.3	(0,1,1)
16.46	5.3863	20.3	(0,0,2)
18.24	4.8640	1.3	(1,0,0)
24.60	3.6195	10.4	(1,1,1)
24.66	3.6100	16.8	(1,0,2)
28.48	3.1345	10.7	(0,2,0)
28.65	3.1159	2.7	(0,1,3)
33.07	2.7091	34.6	(0,2,2)
33.27	2.6932	7.2	(0,0,4)
34.17	2.6237	24.2	(1,1,3)
36.96	2.4320	40.0	(2,0,0)
38.02	2.3668	100.0	(1,2,2)
38.20	2.3561	61.2	(1,0,4)
40.66	2.2188	14.1	(2,1,1)
40.71	2.2166	4.1	(2,0,2)
44.15	2.0514	4.9	(0,3,1)
44.46	2.0375	1.6	(0,1,5)
47.31	1.9215	5.2	(2,2,0)
47.42	1.9172	1.3	(2,1,3)
48.14	1.8902	2.5	(1,3,1)
48.33	1.8834	10.8	(1,2,4)
48.44	1.8793	8.8	(1,1,5)
50.43	1.8098	20.3	(2,2,2)
50.57	1.8050	4.3	(2,0,4)

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Energy Properties

Formation Energy/atom

0.10554

eV/atom

Energy/atom

-2.75849

eV/atom

Energy above Hull

0.1968

eV/atom

Uncorrected Energy

-2.7585

eV/atom

Volume/atom

20.53

Å³

c/a Ratio

2.2147

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5836

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001780

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

1.1321

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.725%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1789

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.802

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.697

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfvyw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016596

Reference Citation

The crystal structure and related material properties of Mg6NbGa were obtained from the Materials Project database (MP-ID: mp-1016596, 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_Mg6NbGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86403600
_cell_length_b   6.26896100
_cell_length_c   10.77259700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NbGa
_chemical_formula_sum   'Mg12 Nb2 Ga2'
_cell_volume   328.48289679
_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
  Mg  Mg0  1  0.00000000  0.25298700  0.08155900  1.0
  Mg  Mg1  1  0.00000000  0.74701300  0.08155900  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.83324000  1.0
  Mg  Mg3  1  0.50000000  0.24334900  0.91350000  1.0
  Mg  Mg4  1  0.50000000  0.75665100  0.91350000  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.66659000  1.0
  Mg  Mg6  1  0.00000000  0.75298700  0.58155900  1.0
  Mg  Mg7  1  0.00000000  0.24701300  0.58155900  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.33324000  1.0
  Mg  Mg9  1  0.50000000  0.74334900  0.41350000  1.0
  Mg  Mg10  1  0.50000000  0.25665100  0.41350000  1.0
  Mg  Mg11  1  0.50000000  0.00000000  0.16659000  1.0
  Nb  Nb12  1  0.00000000  0.50000000  0.32606100  1.0
  Nb  Nb13  1  0.00000000  0.00000000  0.82606100  1.0
  Ga  Ga14  1  0.50000000  0.50000000  0.18399300  1.0
  Ga  Ga15  1  0.50000000  0.00000000  0.68399300  1.0

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