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La4HfCu3

Alexandria ALEX

Alex-ID: agm012846194 · Space group: I4/mcm (#140)

Basic Information

Formula
La4HfCu3
Alex-ID
agm012846194
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
393.53
ų
Cell a
8.7589
Å
Cell b
8.7589
Å
Cell c
8.7589
Å
α angle
96.18
°
β angle
96.18
°
γ angle
141.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4HfCu3
La
8.00 · 50.0%
Hf
2.00 · 12.5%
Cu
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-0.0057
eV/atom
Corrected total energy
-84.3767
eV
Raw total energy
-84.3767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
23.1058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_157_spg140

Decomposition

Hf2Cu La LaCu

Computed at

2024-05-28 22:18:56.405570

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012846194).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012846194
data_agm012846194
_cell_length_a     8.75894
_cell_length_b     8.75894
_cell_length_c     8.75894
_cell_angle_alpha  96.18164
_cell_angle_beta   96.18164
_cell_angle_gamma  141.68724
_cell_volume       393.52640
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.27861 0.59185 0.87046 1.00000
  La2 La 0.72139 0.40815 0.12954 1.00000
  La3 La 0.40815 0.27861 0.68676 1.00000
  La4 La 0.77861 0.90815 0.68676 1.00000
  La5 La 0.59185 0.72139 0.31324 1.00000
  La6 La 0.22139 0.09185 0.31324 1.00000
  La7 La 0.90815 0.22139 0.12954 1.00000
  La8 La 0.09185 0.77861 0.87046 1.00000
  Hf1 Hf 0.25000 0.75000 0.50000 1.00000
  Hf2 Hf 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.75000 0.75000 0.00000 1.00000
  Cu2 Cu 0.25000 0.25000 0.00000 1.00000
  Cu3 Cu 0.85381 0.64619 0.50000 1.00000
  Cu4 Cu 0.14619 0.35381 0.50000 1.00000
  Cu5 Cu 0.35381 0.85381 0.20762 1.00000
  Cu6 Cu 0.64619 0.14619 0.79238 1.00000
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