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Ho3Ga7Cu4

Alexandria ALEX

Alex-ID: agm010105752 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Ga7Cu4
Alex-ID
agm010105752
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.05
ų
Cell a
8.0119
Å
Cell b
8.0119
Å
Cell c
9.3450
Å
α angle
54.55
°
β angle
54.55
°
γ angle
30.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Ga7Cu4
Ho
3.00 · 21.4%
Ga
7.00 · 50.0%
Cu
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.4532
eV/atom
Corrected total energy
-57.9260
eV
Raw total energy
-57.9260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0715
eV
DOS at Fermi level
5.2968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_113_spg12

Decomposition

Ho2Ga5Cu3 HoGa2Cu

Computed at

2024-04-21 17:30:01.026426

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: agm010105752).

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 agm010105752
data_agm010105752
_cell_length_a     8.01194
_cell_length_b     8.01194
_cell_length_c     9.34497
_cell_angle_alpha  54.55186
_cell_angle_beta   54.55186
_cell_angle_gamma  30.46340
_cell_volume       243.05239
_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
  Ho1 Ho 0.30304 0.30304 0.70536 1.00000
  Ho2 Ho 0.69696 0.69696 0.29464 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.85909 0.85909 0.42041 1.00000
  Ga2 Ga 0.14091 0.14091 0.57959 1.00000
  Ga3 Ga 0.13843 0.13843 0.13374 1.00000
  Ga4 Ga 0.86157 0.86157 0.86626 1.00000
  Ga5 Ga 0.00000 0.00000 0.50000 1.00000
  Ga6 Ga 0.34509 0.34509 0.27465 1.00000
  Ga7 Ga 0.65491 0.65491 0.72535 1.00000
  Cu1 Cu 0.49635 0.49635 0.30974 1.00000
  Cu2 Cu 0.50365 0.50365 0.69026 1.00000
  Cu3 Cu 0.65810 0.65810 0.98365 1.00000
  Cu4 Cu 0.34190 0.34190 0.01635 1.00000
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