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Ho3(GaCu)4

Alexandria ALEX

Alex-ID: agm009549082 · Space group: Immm (#71)

Basic Information

Formula
Ho3(GaCu)4
Alex-ID
agm009549082
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
201.04
ų
Cell a
13.1904
Å
Cell b
13.1904
Å
Cell c
13.1904
Å
α angle
164.22
°
β angle
161.20
°
γ angle
24.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(GaCu)4
Ho
3.00 · 27.3%
Ga
4.00 · 36.4%
Cu
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.4382
eV/atom
Corrected total energy
-47.3125
eV
Raw total energy
-47.3125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_138_spg2

Decomposition

Ho3Ga5Cu6 Ho3(Ga2Cu)2 HoGaCu

Computed at

2024-03-10 17:22:12.196529

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: agm009549082).

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 agm009549082
data_agm009549082
_cell_length_a     13.19044
_cell_length_b     13.19044
_cell_length_c     13.19044
_cell_angle_alpha  164.22161
_cell_angle_beta   161.20163
_cell_angle_gamma  24.63536
_cell_volume       201.03831
_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 0.14678 0.64678 0.50000 1.00000
  Ho2 Ho 0.85322 0.35322 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.05043 0.05043 0.00000 1.00000
  Ga2 Ga 0.94957 0.94957 0.00000 1.00000
  Ga3 Ga 0.30915 0.80915 0.50000 1.00000
  Ga4 Ga 0.69085 0.19085 0.50000 1.00000
  Cu1 Cu 0.59530 0.09530 0.50000 1.00000
  Cu2 Cu 0.75699 0.75699 0.00000 1.00000
  Cu3 Cu 0.24301 0.24301 0.00000 1.00000
  Cu4 Cu 0.40470 0.90470 0.50000 1.00000
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