NdInGa3Co

High-Entropy Materials HEA

MP-ID: mp-3251056 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

NdInGa3Co

MP-ID

mp-3251056

Elements

Sites

Density

7.9194

g/cm³

Volume

221.07

Å³

Cell a

8.3068

Cell b

8.3068

Cell c

6.5143

α Angle

90.00

β Angle

90.00

γ Angle

150.54

Space Group

Cmcm

Point Group

mmm

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
17.53	5.0599	2.1	(1,-1,1)
25.74	3.4611	4.5	(1,0,1)
26.06	3.4191	1.1	(2,-2,1)
26.88	3.3167	10.7	(2,-1,0)
29.59	3.0185	1.3	(1,-1,2)
30.24	2.9557	5.9	(2,-1,1)
33.46	2.6779	1.2	(3,-3,0)
35.09	2.5576	67.3	(3,-2,0)
35.24	2.5468	100.0	(1,0,2)
35.48	2.5299	29.7	(2,-2,2)
36.27	2.4768	24.7	(3,-3,1)
37.79	2.3807	24.5	(3,-2,1)
38.75	2.3239	7.3	(2,-1,2)
42.82	2.1121	37.7	(1,1,0)
43.16	2.0962	5.1	(1,-1,3)
43.76	2.0686	22.0	(3,-3,2)
45.07	2.0115	4.6	(3,-2,2)
47.37	1.9193	2.0	(4,-4,1)
47.41	1.9174	4.7	(1,0,3)
47.60	1.9102	3.5	(2,-2,3)
50.22	1.8167	3.6	(2,-1,3)
50.22	1.8167	3.6	(1,-2,3)
53.61	1.7096	1.4	(4,-4,2)
54.40	1.6866	1.2	(3,-3,3)

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Energy Properties

Formation Energy/atom

-0.49187

eV/atom

Energy/atom

-17.08506

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.0851

eV/atom

Volume/atom

18.42

Å³

c/a Ratio

0.7842

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.5070

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.590%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2545

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.952

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczgq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251056

Reference Citation

The crystal structure and related material properties of NdInGa3Co were obtained from the Materials Project database (MP-ID: mp-3251056, 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_NdInGa3Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.30676641
_cell_length_b   8.30676598
_cell_length_c   6.51427642
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   150.54014716
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdInGa3Co
_chemical_formula_sum   'Nd2 In2 Ga6 Co2'
_cell_volume   221.07043914
_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
  Nd  Nd0  1  0.37876458  0.62123542  0.75000000  1.0
  Nd  Nd1  1  0.62123542  0.37876458  0.25000000  1.0
  In  In2  1  0.00000000  0.00000000  0.00000000  1.0
  In  In3  1  0.00000000  0.00000000  0.50000000  1.0
  Ga  Ga4  1  0.80625427  0.19374573  0.05329160  1.0
  Ga  Ga5  1  0.19374573  0.80625427  0.94670840  1.0
  Ga  Ga6  1  0.19374573  0.80625427  0.55329160  1.0
  Ga  Ga7  1  0.80625427  0.19374573  0.44670840  1.0
  Ga  Ga8  1  0.41994194  0.58005806  0.25000000  1.0
  Ga  Ga9  1  0.58005806  0.41994194  0.75000000  1.0
  Co  Co10  1  0.72316067  0.27683933  0.75000000  1.0
  Co  Co11  1  0.27683933  0.72316067  0.25000000  1.0

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