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Ho4GaCu2

Alexandria ALEX

Alex-ID: agm003458779 · Space group: P1 (#1)

Basic Information

Formula
Ho4GaCu2
Alex-ID
agm003458779
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
328.21
ų
Cell a
7.6561
Å
Cell b
8.0107
Å
Cell c
7.3616
Å
α angle
109.96
°
β angle
108.41
°
γ angle
114.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4GaCu2
Ho
8.00 · 57.1%
Ga
2.00 · 14.3%
Cu
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
-0.2374
eV/atom
Corrected total energy
-62.6501
eV
Raw total energy
-62.6501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
13.6179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1158_spg1

Decomposition

Ho3Ga2 Ho HoCu

Computed at

2022-02-17 07:42:47.142517

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: agm003458779).

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 agm003458779
data_agm003458779
_cell_length_a     7.65608
_cell_length_b     8.01073
_cell_length_c     7.36162
_cell_angle_alpha  109.96326
_cell_angle_beta   108.40871
_cell_angle_gamma  114.12941
_cell_volume       328.20883
_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 0.97414 0.21651 0.38666 1.00000
  Ho2 Ho 0.38455 0.46570 0.26176 1.00000
  Ho3 Ho 0.89331 0.59185 0.63163 1.00000
  Ho4 Ho 0.84841 0.28006 0.85762 1.00000
  Ho5 Ho 0.37473 0.95384 0.24426 1.00000
  Ho6 Ho 0.25019 0.08604 0.72674 1.00000
  Ho7 Ho 0.49890 0.80902 0.79465 1.00000
  Ho8 Ho 0.76343 0.66768 0.10354 1.00000
  Ga1 Ga 0.11581 0.63616 0.35946 1.00000
  Ga2 Ga 0.99044 0.99028 0.97605 1.00000
  Cu1 Cu 0.47095 0.37194 0.61505 1.00000
  Cu2 Cu 0.77026 0.90320 0.52849 1.00000
  Cu3 Cu 0.65056 0.27717 0.14416 1.00000
  Cu4 Cu 0.26432 0.50053 0.86992 1.00000
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