LaCu6
Traditional Materials TRAMP-ID: mp-30590 · Space group: P2_1/c (#14)
Basic Information
Formula
LaCu6
MP-ID
mp-30590
Elements
2
Sites
28
Density
8.3054
g/cm³
Volume
416.01
ų
Cell a
5.0891
Å
Cell b
8.0948
Å
Cell c
10.1112
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
92.86
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
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 |
|---|---|---|---|
| 14.03 | 6.3144 | 4.0 | (0,1,1) |
| 20.72 | 4.2865 | 7.9 | (0,1,2) |
| 21.99 | 4.0424 | 3.6 | (0,2,0) |
| 22.02 | 4.0369 | 2.0 | (1,-1,1) |
| 22.88 | 3.8862 | 10.3 | (1,1,1) |
| 23.70 | 3.7535 | 2.1 | (0,2,1) |
| 28.27 | 3.1572 | 18.6 | (0,2,2) |
| 28.90 | 3.0896 | 5.5 | (1,2,0) |
| 28.91 | 3.0885 | 9.5 | (1,-2,1) |
| 30.25 | 2.9548 | 6.8 | (1,2,1) |
| 31.86 | 2.8089 | 47.6 | (1,0,3) |
| 33.48 | 2.6763 | 10.4 | (1,-1,3) |
| 34.01 | 2.6363 | 2.8 | (1,2,2) |
| 34.08 | 2.6310 | 7.6 | (1,1,3) |
| 34.44 | 2.6040 | 4.9 | (0,3,1) |
| 34.65 | 2.5887 | 1.1 | (0,2,3) |
| 35.32 | 2.5414 | 62.5 | (2,0,0) |
| 37.27 | 2.4126 | 100.0 | (0,1,4) |
| 37.83 | 2.3781 | 23.9 | (0,3,2) |
| 38.06 | 2.3642 | 95.1 | (1,-3,1) |
| 38.52 | 2.3371 | 69.0 | (1,-2,3) |
| 38.70 | 2.3264 | 18.5 | (2,1,1) |
| 39.57 | 2.2775 | 82.5 | (1,2,3) |
| 39.64 | 2.2735 | 82.7 | (1,3,1) |
Energy Properties
Formation Energy/atom
-0.11444
eV/atom
Energy/atom
-13.66095
eV/atom
Energy above Hull
0.0113
eV/atom
Uncorrected Energy
-13.6609
eV/atom
Volume/atom
14.86
ų
c/a Ratio
1.9868
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0003
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.857
Element Family
N/A
Solute Fraction
0.143
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.861
Family
Cu-based Alloy
Matrix Element
Cu · 0.857
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30590
Reference Citation
The crystal structure and related material properties of LaCu6 were obtained from the Materials Project database (MP-ID: mp-30590, 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_LaCu6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08907265
_cell_length_b 8.09479680
_cell_length_c 10.11117292
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.85742158
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCu6
_chemical_formula_sum 'La4 Cu24'
_cell_volume 416.01197927
_cell_formula_units_Z 4
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 0.73263780 0.73782531 0.56311648 1.0
La La1 1 0.26736220 0.76217469 0.06311648 1.0
La La2 1 0.26736220 0.26217469 0.43688352 1.0
La La3 1 0.73263780 0.23782531 0.93688352 1.0
Cu Cu4 1 0.99115066 0.56047481 0.81205724 1.0
Cu Cu5 1 0.00884934 0.93952519 0.31205724 1.0
Cu Cu6 1 0.00884934 0.43952519 0.18794276 1.0
Cu Cu7 1 0.99115066 0.06047481 0.68794276 1.0
Cu Cu8 1 0.49918390 0.56818936 0.80627493 1.0
Cu Cu9 1 0.50081610 0.93181064 0.30627493 1.0
Cu Cu10 1 0.50081610 0.43181064 0.19372507 1.0
Cu Cu11 1 0.49918390 0.06818936 0.69372507 1.0
Cu Cu12 1 0.76333158 0.84772378 0.85827683 1.0
Cu Cu13 1 0.23666842 0.65227622 0.35827683 1.0
Cu Cu14 1 0.23666842 0.15227622 0.14172317 1.0
Cu Cu15 1 0.76333158 0.34772378 0.64172317 1.0
Cu Cu16 1 0.75069888 0.18201693 0.24529398 1.0
Cu Cu17 1 0.24930112 0.31798307 0.74529398 1.0
Cu Cu18 1 0.24930112 0.81798307 0.75470602 1.0
Cu Cu19 1 0.75069888 0.68201693 0.25470602 1.0
Cu Cu20 1 0.79313153 0.43874123 0.40076620 1.0
Cu Cu21 1 0.20686847 0.06125877 0.90076620 1.0
Cu Cu22 1 0.20686847 0.56125877 0.59923380 1.0
Cu Cu23 1 0.79313153 0.93874123 0.09923380 1.0
Cu Cu24 1 0.74996203 0.09704279 0.48405479 1.0
Cu Cu25 1 0.25003797 0.40295721 0.98405479 1.0
Cu Cu26 1 0.25003797 0.90295721 0.51594521 1.0
Cu Cu27 1 0.74996203 0.59704279 0.01594521 1.0
