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HEAS Data Platform · Materials Science Database

La5Ga15Cu3Ni2

Alexandria ALEX

Alex-ID: agm009486398 · Space group: I4mm (#107)

Basic Information

Formula
La5Ga15Cu3Ni2
Alex-ID
agm009486398
Elements
4
Sites
25
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
484.09
ų
Cell a
26.3654
Å
Cell b
26.3654
Å
Cell c
26.3654
Å
α angle
170.65
°
β angle
170.65
°
γ angle
13.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Ga15Cu3Ni2
La
5.00 · 20.0%
Ga
15.00 · 60.0%
Cu
3.00 · 12.0%
Ni
2.00 · 8.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5903
eV/atom
Corrected total energy
-108.6496
eV
Raw total energy
-108.6496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5D15_4_spg107

Decomposition

La5Ga15Cu3Ni2

Computed at

2025-01-05 21:56:29.454206

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: agm009486398).

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 agm009486398
data_agm009486398
_cell_length_a     26.36539
_cell_length_b     26.36539
_cell_length_c     26.36539
_cell_angle_alpha  170.64661
_cell_angle_beta   170.64661
_cell_angle_gamma  13.24246
_cell_volume       484.08794
_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 0.00096 0.00096 0.00000 1.00000
  La2 La 0.59912 0.59912 0.00000 1.00000
  La3 La 0.19781 0.19781 0.00000 1.00000
  La4 La 0.79948 0.79948 0.00000 1.00000
  La5 La 0.40034 0.40034 0.00000 1.00000
  Ga1 Ga 0.08094 0.08094 0.00000 1.00000
  Ga2 Ga 0.67875 0.67875 0.00000 1.00000
  Ga3 Ga 0.27946 0.27946 0.00000 1.00000
  Ga4 Ga 0.88036 0.88036 0.00000 1.00000
  Ga5 Ga 0.48205 0.48205 0.00000 1.00000
  Ga6 Ga 0.04893 0.54893 0.50000 1.00000
  Ga7 Ga 0.64763 0.14763 0.50000 1.00000
  Ga8 Ga 0.24845 0.74845 0.50000 1.00000
  Ga9 Ga 0.84939 0.34939 0.50000 1.00000
  Ga10 Ga 0.45025 0.95025 0.50000 1.00000
  Ga11 Ga 0.54893 0.04893 0.50000 1.00000
  Ga12 Ga 0.14763 0.64763 0.50000 1.00000
  Ga13 Ga 0.74845 0.24845 0.50000 1.00000
  Ga14 Ga 0.34939 0.84939 0.50000 1.00000
  Ga15 Ga 0.95025 0.45025 0.50000 1.00000
  Cu1 Cu 0.72503 0.72503 0.00000 1.00000
  Cu2 Cu 0.32583 0.32583 0.00000 1.00000
  Cu3 Cu 0.92662 0.92662 0.00000 1.00000
  Ni1 Ni 0.52733 0.52733 1.00000 1.00000
  Ni2 Ni 0.12634 0.12634 0.00000 1.00000
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