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La5Ga15Cu2Ni3

Alexandria ALEX

Alex-ID: agm009486642 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
La5Ga15Cu2Ni3
Alex-ID
agm009486642
Elements
4
Sites
25
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
482.40
ų
Cell a
26.2943
Å
Cell b
26.2943
Å
Cell c
26.2943
Å
α angle
170.62
°
β angle
170.62
°
γ angle
13.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Ga15Cu2Ni3
La
5.00 · 20.0%
Ga
15.00 · 60.0%
Cu
2.00 · 8.0%
Ni
3.00 · 12.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.5959
eV/atom
Corrected total energy
-110.6453
eV
Raw total energy
-110.6453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
12.3617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5D15_4_spg107

Decomposition

La5Ga15Cu3Ni2 LaGa3Ni

Computed at

2025-01-25 15:50:48

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: agm009486642).

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 agm009486642
data_agm009486642
_cell_length_a     26.29430
_cell_length_b     26.29430
_cell_length_c     26.29430
_cell_angle_alpha  170.62483
_cell_angle_beta   170.62483
_cell_angle_gamma  13.27336
_cell_volume       482.40093
_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 0.99840 0.99840 0.00000 1.00000
  La2 La 0.60064 0.60064 0.00000 1.00000
  La3 La 0.20162 0.20162 0.00000 1.00000
  La4 La 0.80017 0.80017 0.00000 1.00000
  La5 La 0.39939 0.39939 0.00000 1.00000
  Ga1 Ga 0.08039 0.08039 0.00000 1.00000
  Ga2 Ga 0.68263 0.68263 0.00000 1.00000
  Ga3 Ga 0.28191 0.28191 0.00000 1.00000
  Ga4 Ga 0.88111 0.88111 0.00000 1.00000
  Ga5 Ga 0.47928 0.47928 0.00000 1.00000
  Ga6 Ga 0.04928 0.54928 0.50000 1.00000
  Ga7 Ga 0.65066 0.15066 0.50000 1.00000
  Ga8 Ga 0.24978 0.74978 0.50000 1.00000
  Ga9 Ga 0.84898 0.34898 0.50000 1.00000
  Ga10 Ga 0.44808 0.94808 0.50000 1.00000
  Ga11 Ga 0.54928 0.04928 0.50000 1.00000
  Ga12 Ga 0.15066 0.65066 0.50000 1.00000
  Ga13 Ga 0.74978 0.24978 0.50000 1.00000
  Ga14 Ga 0.34898 0.84898 0.50000 1.00000
  Ga15 Ga 0.94808 0.44808 0.50000 1.00000
  Cu1 Cu 0.52573 0.52573 0.00000 1.00000
  Cu2 Cu 0.12683 0.12683 0.00000 1.00000
  Ni1 Ni 0.72806 0.72806 0.00000 1.00000
  Ni2 Ni 0.32734 0.32734 0.00000 1.00000
  Ni3 Ni 0.92665 0.92665 0.00000 1.00000
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