Nd2CuIr

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-864805 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Nd2CuIr

MP-ID

mp-864805

Elements

Sites

Density

10.0500

g/cm³

Volume

89.93

Å³

Cell a

5.0288

Cell b

5.0288

Cell c

5.0288

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 10)

2θ	d (Å)	I	hkl
21.64	4.1060	11.0	(1,1,1)
35.71	2.5144	100.0	(2,1,1)
42.14	2.1443	6.1	(2,2,1)
51.39	1.7780	17.7	(2,2,0)
56.39	1.6316	2.8	(3,2,2)
64.15	1.4517	36.1	(3,3,2)
68.56	1.3687	2.1	(3,3,3)
75.64	1.2572	11.1	(4,2,2)
79.78	1.2021	2.2	(4,3,2)
86.56	1.1245	16.1	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.48188

eV/atom

Energy/atom

-30.99243

eV/atom

Energy above Hull

0.0557

eV/atom

Uncorrected Energy

-6.0389

eV/atom

Volume/atom

22.48

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

86.254

GPa

G_VRH

26.005

GPa

Young's Modulus E

70.891

GPa

Poisson Ratio ν

0.363

Pugh Ratio K/G

3.317

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.072

Lame λ

68.917

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.4152

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.814%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4672

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.829

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnxlb aaadumiy aaadxlgh aaaetdbc aaafcupe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-864805

Reference Citation

The crystal structure and related material properties of Nd2CuIr were obtained from the Materials Project database (MP-ID: mp-864805, 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_Nd2CuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02881191
_cell_length_b   5.02881191
_cell_length_c   5.02881191
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2CuIr
_chemical_formula_sum   'Nd2 Cu1 Ir1'
_cell_volume   89.92515143
_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  0.25000000  0.25000000  0.25000000  1.0
  Nd  Nd1  1  0.75000000  0.75000000  0.75000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir3  1  0.00000000  0.00000000  0.00000000  1.0

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