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Ho3(GaCu2)2

Alexandria ALEX

Alex-ID: agm002268313 · Space group: C2/m (#12)

Basic Information

Formula
Ho3(GaCu2)2
Alex-ID
agm002268313
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.58
ų
Cell a
4.1981
Å
Cell b
5.3630
Å
Cell c
8.3074
Å
α angle
98.99
°
β angle
89.97
°
γ angle
113.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(GaCu2)2
Cu
4.00 · 44.4%
Ho
3.00 · 33.3%
Ga
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-0.3498
eV/atom
Corrected total energy
-39.5818
eV
Raw total energy
-39.5818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_32_spg12

Decomposition

HoCu2 HoGaCu

Computed at

2018-12-29 13:11:29

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: agm002268313).

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 agm002268313
data_agm002268313
_cell_length_a     4.19812
_cell_length_b     5.36303
_cell_length_c     8.30742
_cell_angle_alpha  98.99232
_cell_angle_beta   89.97394
_cell_angle_gamma  113.07657
_cell_volume       169.57631
_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
  Cu1 Cu 0.27686 0.55474 0.92367 1.00000
  Cu2 Cu 0.91834 0.83683 0.36369 1.00000
  Cu3 Cu 0.08166 0.16317 0.63631 1.00000
  Cu4 Cu 0.72314 0.44526 0.07633 1.00000
  Ho1 Ho 0.62360 0.24610 0.37792 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.37640 0.75390 0.62208 1.00000
  Ga1 Ga 0.68887 0.37845 0.76885 1.00000
  Ga2 Ga 0.31113 0.62155 0.23115 1.00000
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