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BaHo4Au5

Alexandria ALEX

Alex-ID: agm006118942 · Space group: P4/mmm (#123)

Basic Information

Formula
BaHo4Au5
Alex-ID
agm006118942
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
245.89
ų
Cell a
3.6388
Å
Cell b
3.6388
Å
Cell c
18.5707
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHo4Au5
Ba
1.00 · 10.0%
Ho
4.00 · 40.0%
Au
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.8153
eV/atom
Corrected total energy
-44.7765
eV
Raw total energy
-44.7765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_276_spg123

Decomposition

HoAu BaAu

Computed at

2023-10-10 17:18:29

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: agm006118942).

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 agm006118942
data_agm006118942
_cell_length_a     3.63875
_cell_length_b     3.63875
_cell_length_c     18.57068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.88577
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.21166 1.00000
  Ho2 Ho 0.00000 0.00000 0.40450 1.00000
  Ho3 Ho 0.00000 0.00000 0.59550 1.00000
  Ho4 Ho 0.00000 0.00000 0.78834 1.00000
  Au1 Au 0.50000 0.50000 0.12970 1.00000
  Au2 Au 0.50000 0.50000 0.30958 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Au4 Au 0.50000 0.50000 0.69042 1.00000
  Au5 Au 0.50000 0.50000 0.87030 1.00000
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