Nd(Al2Cu)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-974729 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Nd(Al2Cu)4

MP-ID

mp-974729

Elements

Sites

Density

5.1648

g/cm³

Volume

197.50

Å³

Cell a

5.1244

Cell b

6.7215

Cell c

6.7215

α Angle

98.50

β Angle

67.46

γ Angle

112.54

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
14.27	6.2081	46.7	(0,1,0)
14.27	6.2081	46.7	(0,0,1)
20.03	4.4325	23.6	(1,-1,1)
20.07	4.4251	46.8	(1,0,1)
20.09	4.4200	23.3	(1,0,0)
20.22	4.3920	19.2	(0,1,-1)
20.24	4.3876	19.2	(0,1,1)
28.60	3.1216	17.9	(1,-2,1)
28.60	3.1216	17.9	(1,-1,2)
28.63	3.1183	17.9	(1,-2,0)
28.63	3.1183	17.9	(1,0,2)
28.67	3.1139	17.8	(1,1,1)
28.67	3.1139	17.8	(1,-1,-1)
28.68	3.1129	17.8	(1,1,0)
28.68	3.1129	17.8	(1,0,-1)
28.76	3.1041	77.6	(0,2,0)
28.76	3.1041	77.6	(0,0,2)
32.23	2.7775	15.1	(0,2,-1)
32.23	2.7775	15.1	(0,1,-2)
32.26	2.7752	15.0	(0,2,1)
32.26	2.7752	15.0	(0,1,2)
35.02	2.5622	3.9	(2,-1,1)
35.25	2.5458	27.8	(1,-2,2)
35.33	2.5403	55.4	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.34502

eV/atom

Energy/atom

-10.08825

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.0883

eV/atom

Volume/atom

15.19

Å³

c/a Ratio

1.3117

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.615

Element Family

PostTransition-Noble

Solute Fraction

0.385

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

0.7769

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.061%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2001

smaller = more stable mixing

VEC

5.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.036

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmyxe aaadsscv aaaekojw aaaerujn aaafxalh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-974729

Reference Citation

The crystal structure and related material properties of Nd(Al2Cu)4 were obtained from the Materials Project database (MP-ID: mp-974729, 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_Nd(Al2Cu)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12437374
_cell_length_b   6.72151886
_cell_length_c   6.72151361
_cell_angle_alpha   98.49869498
_cell_angle_beta   67.46059130
_cell_angle_gamma   112.53938134
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd(Al2Cu)4
_chemical_formula_sum   'Nd1 Al8 Cu4'
_cell_volume   197.49593407
_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  0.00000008  -0.00000009  -0.00000006  1.0
  Al  Al1  1  0.50000048  0.22117198  0.22117215  1.0
  Al  Al2  1  0.27898504  0.77866449  0.22133526  1.0
  Al  Al3  1  0.00000062  0.34933231  0.34933105  1.0
  Al  Al4  1  0.65024476  0.65068291  0.34931613  1.0
  Al  Al5  1  0.34975567  0.34931737  0.65068423  1.0
  Al  Al6  1  0.99999987  0.65066833  0.65066959  1.0
  Al  Al7  1  0.50000041  0.77882803  0.77882801  1.0
  Al  Al8  1  0.72101460  0.22133511  0.77866438  1.0
  Cu  Cu9  1  0.00000003  0.50000014  0.00000001  1.0
  Cu  Cu10  1  0.49999983  0.49999940  0.00000037  1.0
  Cu  Cu11  1  0.00000004  0.00000015  0.49999960  1.0
  Cu  Cu12  1  0.49999957  -0.00000013  0.49999928  1.0

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