La7ZnCu2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3296437 · Space group: P4/mbm (#127)
Basic Information
Formula
La7ZnCu2
MP-ID
mp-3296437
Elements
3
Sites
20
Density
6.3668
g/cm³
Volume
607.61
ų
Cell a
3.8380
Å
Cell b
12.5824
Å
Cell c
12.5824
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mbm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.34 | 3.9789 | 1.0 | (0,3,1) |
| 23.18 | 3.8380 | 3.6 | (1,0,0) |
| 25.27 | 3.5241 | 1.6 | (1,1,1) |
| 25.53 | 3.4897 | 3.0 | (0,3,2) |
| 27.22 | 3.2764 | 13.3 | (1,2,0) |
| 28.14 | 3.1707 | 18.5 | (1,2,1) |
| 28.37 | 3.1456 | 1.6 | (0,4,0) |
| 29.27 | 3.0517 | 69.7 | (0,4,1) |
| 30.13 | 2.9657 | 35.9 | (0,3,3) |
| 30.77 | 2.9059 | 24.7 | (1,2,2) |
| 31.81 | 2.8135 | 12.1 | (0,4,2) |
| 32.41 | 2.7623 | 100.0 | (1,3,1) |
| 34.74 | 2.5820 | 39.4 | (1,3,2) |
| 36.41 | 2.4676 | 2.2 | (0,5,1) |
| 36.95 | 2.4329 | 14.6 | (1,4,0) |
| 37.66 | 2.3886 | 2.7 | (1,4,1) |
| 38.53 | 2.3365 | 2.3 | (0,5,2) |
| 40.56 | 2.2243 | 6.0 | (0,4,4) |
| 41.86 | 2.1579 | 5.3 | (0,5,3) |
| 42.98 | 2.1044 | 3.4 | (1,5,0) |
| 43.14 | 2.0971 | 6.3 | (0,6,0) |
| 45.45 | 1.9958 | 4.8 | (1,5,2) |
| 45.60 | 1.9894 | 3.9 | (0,6,2) |
| 47.37 | 1.9190 | 18.3 | (2,0,0) |
Energy Properties
Formation Energy/atom
-0.14904
eV/atom
Energy/atom
-24.03080
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.0308
eV/atom
Volume/atom
30.38
ų
c/a Ratio
3.2784
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.3663
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000600
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.700
Element Family
Lanthanide
Solute Fraction
0.300
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8018
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6663
J/mol·K
Ω Parameter
0.4023
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.995%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3347
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.486
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7298
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.659
Family
La-rich Multi-Component
Matrix Element
La · 0.700
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296437
Reference Citation
The crystal structure and related material properties of La7ZnCu2 were obtained from the Materials Project database (MP-ID: mp-3296437, 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_La7ZnCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83797933
_cell_length_b 12.58235007
_cell_length_c 12.58235007
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La7ZnCu2
_chemical_formula_sum 'La14 Zn2 Cu4'
_cell_volume 607.61174432
_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
La La0 1 0.50000000 0.00000000 0.50000000 1.0
La La1 1 0.50000000 0.50000000 0.00000000 1.0
La La2 1 0.00000000 0.32050326 0.82050326 1.0
La La3 1 0.00000000 0.67949674 0.17949674 1.0
La La4 1 0.00000000 0.17949674 0.32050326 1.0
La La5 1 0.00000000 0.82050326 0.67949674 1.0
La La6 1 0.50000000 0.55708811 0.69772715 1.0
La La7 1 0.50000000 0.44291189 0.30227285 1.0
La La8 1 0.50000000 0.94291189 0.19772715 1.0
La La9 1 0.50000000 0.05708811 0.80227285 1.0
La La10 1 0.50000000 0.69772715 0.44291189 1.0
La La11 1 0.50000000 0.30227285 0.55708811 1.0
La La12 1 0.50000000 0.19772715 0.05708811 1.0
La La13 1 0.50000000 0.80227285 0.94291189 1.0
Zn Zn14 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn15 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu16 1 0.00000000 0.12776556 0.62776556 1.0
Cu Cu17 1 0.00000000 0.87223444 0.37223444 1.0
Cu Cu18 1 0.00000000 0.37223444 0.12776556 1.0
Cu Cu19 1 0.00000000 0.62776556 0.87223444 1.0
