NdGdInCu2

高熵材料 HEA

MP-ID: mp-3251126 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

NdGdInCu2

MP-ID

mp-3251126

Elements

Sites

Density

8.1165

g/cm³

Volume

222.35

Å³

Cell a

7.6033

Cell b

7.6033

Cell c

3.8462

α Angle

90.00

β Angle

90.00

γ Angle

90.34

Space Group

Cmmm

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
16.54	5.3606	1.3	(1,1,0)
23.13	3.8462	1.2	(0,0,1)
23.40	3.8016	2.8	(2,0,0)
26.15	3.4082	14.8	(2,-1,0)
26.27	3.3923	14.8	(2,1,0)
28.51	3.1312	7.9	(1,-1,1)
28.56	3.1250	9.7	(1,1,1)
33.13	2.7038	100.0	(2,0,1)
33.23	2.6960	12.0	(2,-2,0)
33.43	2.6803	14.0	(2,2,0)
35.18	2.5508	92.6	(2,-1,1)
35.28	2.5442	85.7	(2,1,1)
37.33	2.4086	39.1	(3,-1,0)
37.47	2.4001	38.9	(3,1,0)
42.77	2.1145	5.8	(3,-2,0)
43.01	2.1031	5.2	(3,2,0)
47.27	1.9231	30.8	(0,0,2)
47.85	1.9008	2.6	(4,0,0)
49.17	1.8529	1.4	(3,-2,1)
49.35	1.8466	12.3	(4,-1,0)
49.39	1.8453	2.1	(3,2,1)
49.50	1.8415	12.9	(4,1,0)
50.80	1.7974	4.5	(3,-3,0)
51.12	1.7869	4.0	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.37669

eV/atom

Energy/atom

-23.79413

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.7941

eV/atom

Volume/atom

22.23

Å³

c/a Ratio

0.5059

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.3121

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.068870

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.5405

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.782%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3414

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.704

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczji

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251126

Reference Citation

The crystal structure and related material properties of NdGdInCu2 were obtained from the Materials Project database (MP-ID: mp-3251126, 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_NdGdInCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.60334440
_cell_length_b   7.60334440
_cell_length_c   3.84619504
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.33502398
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdGdInCu2
_chemical_formula_sum   'Nd2 Gd2 In2 Cu4'
_cell_volume   222.34798798
_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  0.17500166  0.67500066  0.49999800  1.0
  Nd  Nd1  1  0.82499834  0.32499834  0.49999800  1.0
  Gd  Gd2  1  0.67410219  0.82589681  0.49999800  1.0
  Gd  Gd3  1  0.32589681  0.17410319  0.49999800  1.0
  In  In4  1  0.00000000  0.00000000  0.00000000  1.0
  In  In5  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu6  1  0.61650994  0.11651094  0.00000000  1.0
  Cu  Cu7  1  0.38349006  0.88348906  0.00000000  1.0
  Cu  Cu8  1  0.12083232  0.37916868  0.00000000  1.0
  Cu  Cu9  1  0.87916768  0.62083132  0.00000000  1.0

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