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La2Ho(GaCu)2

Alexandria ALEX

Alex-ID: agm004550293 · Space group: R-3m (#166)

Basic Information

Formula
La2Ho(GaCu)2
Alex-ID
agm004550293
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
156.75
ų
Cell a
4.4128
Å
Cell b
4.4128
Å
Cell c
9.6376
Å
α angle
76.77
°
β angle
76.77
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ho(GaCu)2
La
2.00 · 28.6%
Ho
1.00 · 14.3%
Ga
2.00 · 28.6%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-0.3912
eV/atom
Corrected total energy
-31.5502
eV
Raw total energy
-31.5502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

HoCu2 LaGa

Computed at

2022-06-22 02:46:50.715977

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: agm004550293).

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 agm004550293
data_agm004550293
_cell_length_a     4.41281
_cell_length_b     4.41281
_cell_length_c     9.63758
_cell_angle_alpha  76.76548
_cell_angle_beta   76.76548
_cell_angle_gamma  60.00000
_cell_volume       156.74642
_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 0.12624 0.12624 0.62127 1.00000
  La2 La 0.87376 0.87376 0.37873 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.72830 0.72830 0.81509 1.00000
  Ga2 Ga 0.27170 0.27170 0.18491 1.00000
  Cu1 Cu 0.60983 0.60983 0.17051 1.00000
  Cu2 Cu 0.39017 0.39017 0.82949 1.00000
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