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Ba2HoAu3

Alexandria ALEX

Alex-ID: agm041067904 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba2HoAu3
Alex-ID
agm041067904
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
399.65
ų
Cell a
4.9736
Å
Cell b
4.9736
Å
Cell c
18.6554
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2HoAu3
Ba
4.00 · 33.3%
Ho
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-0.6866
eV/atom
Corrected total energy
-44.7509
eV
Raw total energy
-44.7509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2618_spg12

Decomposition

HoAu BaAu

Computed at

2025-04-13 12:57:11

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: agm041067904).

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 agm041067904
data_agm041067904
_cell_length_a     4.97360
_cell_length_b     4.97360
_cell_length_c     18.65543
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       399.64736
_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 0.50000 1.00000
  Ba2 Ba 0.33333 0.66667 0.19623 1.00000
  Ba3 Ba 0.66667 0.33333 0.80377 1.00000
  Ba4 Ba 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33333 0.66667 0.65201 1.00000
  Ho2 Ho 0.66667 0.33333 0.34799 1.00000
  Au1 Au 0.33333 0.66667 0.38185 1.00000
  Au2 Au 0.66667 0.33333 0.09776 1.00000
  Au3 Au 0.00000 0.00000 0.68751 1.00000
  Au4 Au 0.00000 0.00000 0.31249 1.00000
  Au5 Au 0.33333 0.66667 0.90224 1.00000
  Au6 Au 0.66667 0.33333 0.61815 1.00000
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