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LaHo3Cu2

Alexandria ALEX

Alex-ID: agm005779780 · Space group: P4/mmm (#123)

Basic Information

Formula
LaHo3Cu2
Alex-ID
agm005779780
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
150.28
ų
Cell a
3.4895
Å
Cell b
3.4895
Å
Cell c
12.3421
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHo3Cu2
La
1.00 · 16.7%
Ho
3.00 · 50.0%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.1374
eV/atom
Corrected total energy
-27.8070
eV
Raw total energy
-27.8070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

La7Ho LaHo2 HoCu

Computed at

2023-08-17 12:51:58.414545

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: agm005779780).

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 agm005779780
data_agm005779780
_cell_length_a     3.48946
_cell_length_b     3.48946
_cell_length_c     12.34213
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       150.28229
_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 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.72630 1.00000
  Ho3 Ho 0.00000 0.00000 0.27370 1.00000
  Cu1 Cu 0.50000 0.50000 0.85921 1.00000
  Cu2 Cu 0.50000 0.50000 0.14079 1.00000
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