GdMgNi4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-977381 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

GdMgNi4

MP-ID

mp-977381

Elements

Sites

Density

8.1916

g/cm³

Volume

84.40

Å³

Cell a

4.9236

Cell b

4.9235

Cell c

4.9235

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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
22.11	4.0201	9.8	(1,0,0)
22.11	4.0200	29.5	(1,1,1)
25.59	3.4815	48.0	(1,1,0)
36.50	2.4618	35.0	(2,1,1)
36.50	2.4618	35.0	(1,2,1)
43.09	2.0994	50.0	(2,1,0)
43.09	2.0994	100.0	(2,2,1)
43.09	2.0994	50.0	(1,2,0)
45.11	2.0101	16.4	(2,0,0)
45.11	2.0100	49.1	(2,2,2)
52.57	1.7407	2.0	(2,2,0)
57.71	1.5974	2.7	(3,1,1)
57.71	1.5974	2.7	(3,2,2)
57.71	1.5974	5.4	(2,3,2)
59.36	1.5570	8.3	(3,2,1)
59.36	1.5570	8.3	(2,3,1)
65.69	1.4213	6.2	(3,1,0)
65.69	1.4213	12.5	(3,3,2)
65.70	1.4213	6.2	(2,3,3)
70.24	1.3400	3.6	(3,0,0)
70.24	1.3400	11.4	(3,2,0)
70.24	1.3400	22.7	(3,3,1)
70.24	1.3400	22.3	(3,3,3)
77.56	1.2309	21.1	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.37409

eV/atom

Energy/atom

-6.84528

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.2268

eV/atom

Volume/atom

14.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.3030

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.074680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.4718

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.105%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3104

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.791

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (2)

aaadszhp aaaemlvs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977381

Reference Citation

The crystal structure and related material properties of GdMgNi4 were obtained from the Materials Project database (MP-ID: mp-977381, 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_GdMgNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92356428
_cell_length_b   4.92351639
_cell_length_c   4.92351639
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00032172
_cell_angle_gamma   60.00032172
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdMgNi4
_chemical_formula_sum   'Gd1 Mg1 Ni4'
_cell_volume   84.39515267
_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  0.00000312  0.99999863  0.99999863  1.0
  Mg  Mg1  1  0.24999965  0.25000012  0.25000012  1.0
  Ni  Ni2  1  0.62360714  0.62360820  0.12917746  1.0
  Ni  Ni3  1  0.62360714  0.12917746  0.62360820  1.0
  Ni  Ni4  1  0.12917482  0.62360839  0.62360839  1.0
  Ni  Ni5  1  0.62360714  0.62360820  0.62360820  1.0

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