Gd2MnGa6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-636619 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Gd2MnGa6

MP-ID

mp-636619

Elements

Sites

Density

7.7803

g/cm³

Volume

168.13

Å³

Cell a

6.1928

Cell b

6.1992

Cell c

6.1955

α Angle

60.00

β Angle

59.97

γ Angle

59.99

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
17.52	5.0618	1.6	(0,1,0)
17.53	5.0594	1.6	(1,1,1)
17.54	5.0577	1.6	(0,0,1)
17.55	5.0548	1.7	(1,0,0)
20.27	4.3807	7.8	(0,1,1)
20.27	4.3807	7.8	(1,0,1)
20.27	4.3807	7.8	(1,1,0)
28.80	3.0996	24.2	(1,2,1)
28.81	3.0988	24.2	(0,1,-1)
28.82	3.0977	24.1	(1,1,2)
28.82	3.0975	24.1	(1,-1,0)
28.83	3.0964	24.0	(2,1,1)
28.84	3.0956	24.0	(1,0,-1)
33.92	2.6431	1.7	(1,2,0)
33.92	2.6427	1.6	(0,2,1)
33.92	2.6425	1.6	(1,-1,1)
33.92	2.6425	1.7	(1,2,2)
33.93	2.6420	1.7	(2,2,1)
33.93	2.6420	1.9	(1,0,2)
33.94	2.6414	1.7	(2,1,2)
33.94	2.6413	1.8	(1,1,-1)
33.94	2.6410	1.7	(0,1,2)
33.95	2.6407	1.9	(2,0,1)
33.95	2.6405	1.9	(1,-1,-1)

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Energy Properties

Formation Energy/atom

-0.52887

eV/atom

Energy/atom

-6.69363

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.4965

eV/atom

Volume/atom

18.68

Å³

c/a Ratio

1.0004

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6088

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.015520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.667

Element Family

PostTransition-Noble

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.3196

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.421%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2513

smaller = more stable mixing

VEC

3.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.962

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.667

Related Tasks

Related computation task IDs (5)

aaadneji aaadslvy aaaemdnb aaaeubvw aaafcrwn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-636619

Reference Citation

The crystal structure and related material properties of Gd2MnGa6 were obtained from the Materials Project database (MP-ID: mp-636619, 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_Gd2MnGa6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19276116
_cell_length_b   6.19922443
_cell_length_c   6.19547670
_cell_angle_alpha   60.00290218
_cell_angle_beta   59.96929338
_cell_angle_gamma   59.98953411
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd2MnGa6
_chemical_formula_sum   'Gd2 Mn1 Ga6'
_cell_volume   168.13406216
_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
  Gd  Gd0  1  0.24931261  0.25062832  0.24988401  1.0
  Gd  Gd1  1  0.75069156  0.74939735  0.75017101  1.0
  Mn  Mn2  1  0.49998720  0.49998337  0.49995730  1.0
  Ga  Ga3  1  0.78337658  0.21666090  0.78389962  1.0
  Ga  Ga4  1  0.21652132  0.78398123  0.78314766  1.0
  Ga  Ga5  1  0.21707772  0.21559584  0.78357992  1.0
  Ga  Ga6  1  0.78339475  0.21598238  0.21680000  1.0
  Ga  Ga7  1  0.78309676  0.78417755  0.21648798  1.0
  Ga  Ga8  1  0.21654150  0.78359208  0.21607350  1.0

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