Nd3GaC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-10280 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Nd3GaC

MP-ID

mp-10280

Elements

Sites

Density

5.1265

g/cm³

Volume

166.64

Å³

Cell a

5.5029

Cell b

5.5029

Cell c

5.5029

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

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 20)

2θ	d (Å)	I	hkl
16.11	5.5029	86.6	(1,0,0)
22.85	3.8912	6.2	(1,1,0)
28.09	3.1771	100.0	(1,1,1)
32.54	2.7515	99.5	(2,0,0)
36.51	2.4610	46.9	(2,1,0)
40.14	2.2466	3.1	(2,1,1)
46.69	1.9456	72.1	(2,2,0)
49.70	1.8343	24.5	(2,2,1)
52.59	1.7402	1.5	(3,1,0)
55.37	1.6592	44.6	(3,1,1)
58.06	1.5886	24.9	(2,2,2)
60.68	1.5262	10.8	(3,2,0)
63.23	1.4707	1.8	(3,2,1)
68.16	1.3757	11.5	(4,0,0)
70.57	1.3347	13.7	(3,2,2)
75.27	1.2625	17.9	(3,3,1)
77.59	1.2305	31.7	(4,2,0)
79.88	1.2008	9.7	(4,2,1)
86.68	1.1233	24.4	(4,2,2)
88.93	1.1006	4.8	(4,3,0)

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Energy Properties

Formation Energy/atom

1.09889

eV/atom

Energy/atom

-20.82992

eV/atom

Energy above Hull

1.5068

eV/atom

Uncorrected Energy

-4.1001

eV/atom

Volume/atom

33.33

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

Nd · 0.600

Element Family

Lanthanide

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.2086

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.919%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5607

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-60.717

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

Interstitial Alloy

Matrix Element

Nd · 0.600

Related Tasks

Related computation task IDs (5)

aaadmtoh aaadssvs aaaeupfs aaafanpq aaafscjf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10280

Reference Citation

The crystal structure and related material properties of Nd3GaC were obtained from the Materials Project database (MP-ID: mp-10280, 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_Nd3GaC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50293300
_cell_length_b   5.50293300
_cell_length_c   5.50293300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3GaC
_chemical_formula_sum   'Nd3 Ga1 C1'
_cell_volume   166.64131172
_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
  Nd  Nd0  1  0.50000000  0.50000000  0.00000000  1.0
  Nd  Nd1  1  0.50000000  0.00000000  0.50000000  1.0
  Nd  Nd2  1  0.00000000  0.50000000  0.50000000  1.0
  Ga  Ga3  1  0.50000000  0.50000000  0.50000000  1.0
  C  C4  1  0.00000000  0.00000000  0.00000000  1.0

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