NdCdGa

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1084794 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

NdCdGa

MP-ID

mp-1084794

Elements

Sites

Density

7.6332

g/cm³

Volume

213.00

Å³

Cell a

7.3963

Cell b

7.3963

Cell c

4.4959

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
24.06	3.6982	2.0	(2,-1,-1,0)
24.19	3.6799	5.0	(1,0,-1,1)
27.86	3.2027	9.2	(2,0,-2,0)
31.32	2.8561	100.0	(2,-1,-1,1)
34.38	2.6085	97.1	(2,0,-2,1)
37.14	2.4210	53.7	(3,-1,-2,0)
40.11	2.2480	33.2	(0,0,0,2)
42.33	2.1351	11.3	(3,0,-3,0)
42.33	2.1351	5.7	(3,-3,0,0)
42.40	2.1316	14.9	(3,-1,-2,1)
49.28	1.8491	3.2	(4,-2,-2,0)
49.54	1.8400	3.9	(2,0,-2,2)
51.44	1.7765	7.9	(4,-1,-3,0)
51.44	1.7765	3.9	(4,-3,-1,0)
53.59	1.7101	2.4	(4,-2,-2,1)
55.63	1.6522	23.2	(4,-1,-3,1)
55.81	1.6473	32.2	(3,-1,-2,2)
57.56	1.6014	4.5	(4,0,-4,0)
59.73	1.5481	11.9	(3,0,-3,2)
61.47	1.5085	1.5	(4,0,-4,1)
63.28	1.4695	1.5	(5,-2,-3,0)
65.35	1.4280	2.7	(4,-2,-2,2)
66.94	1.3978	2.7	(5,-1,-4,0)
66.94	1.3978	1.3	(5,-4,-1,0)

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Energy Properties

Formation Energy/atom

-0.50828

eV/atom

Energy/atom

-3.42703

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.9253

eV/atom

Volume/atom

23.67

Å³

c/a Ratio

0.6079

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Nd · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2402

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.279%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2917

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.807

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.390

Family

Nd-rich Multi-Component

Matrix Element

Nd · 0.333

Related Tasks

Related computation task IDs (5)

aaadnbzh aaadsweh aaaemswv aaaerlel aaafsknn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1084794

Reference Citation

The crystal structure and related material properties of NdCdGa were obtained from the Materials Project database (MP-ID: mp-1084794, 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_NdCdGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39630314
_cell_length_b   7.39630314
_cell_length_c   4.49593800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999554
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdCdGa
_chemical_formula_sum   'Nd3 Cd3 Ga3'
_cell_volume   213.00037598
_cell_formula_units_Z   3
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  0.42064969  0.42064969  0.50000000  1.0
  Nd  Nd1  1  0.57935031  0.00000000  0.50000000  1.0
  Nd  Nd2  1  0.00000000  0.57935031  0.50000000  1.0
  Cd  Cd3  1  0.75289432  0.75289432  -0.00000000  1.0
  Cd  Cd4  1  0.24710568  0.00000000  0.00000000  1.0
  Cd  Cd5  1  0.00000000  0.24710568  0.00000000  1.0
  Ga  Ga6  1  0.66666700  0.33333300  -0.00000000  1.0
  Ga  Ga7  1  0.33333300  0.66666700  -0.00000000  1.0
  Ga  Ga8  1  -0.00000000  0.00000000  0.50000000  1.0

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