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HAuSe

Alexandria ALEX

Alex-ID: agm075436768 · Space group: P1 (#1)

Basic Information

Formula
HAuSe
Alex-ID
agm075436768
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
191.65
ų
Cell a
4.7824
Å
Cell b
4.6930
Å
Cell c
10.0312
Å
α angle
89.70
°
β angle
90.15
°
γ angle
121.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HAuSe
H
3.00 · 33.3%
Au
3.00 · 33.3%
Se
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.0816
eV/atom
Corrected total energy
-30.7578
eV
Raw total energy
-30.7578
eV

Electronic Structure

Indirect band gap
2.4736
eV
Direct band gap
2.6982
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_34_spg187

Decomposition

HAuSe

Computed at

2025-03-05 04:26:25

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: agm075436768).

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 agm075436768
data_agm075436768
_cell_length_a     4.78238
_cell_length_b     4.69298
_cell_length_c     10.03116
_cell_angle_alpha  89.70008
_cell_angle_beta   90.15306
_cell_angle_gamma  121.64881
_cell_volume       191.65068
_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
  H1 H 0.36162 0.74879 0.68330 1.00000
  H2 H 0.38300 0.73301 0.34550 1.00000
  H3 H 0.02998 0.08184 0.88921 1.00000
  Au1 Au 0.70912 0.19737 0.44610 1.00000
  Au2 Au 0.91553 0.61070 0.11818 1.00000
  Au3 Au 0.49107 0.41345 0.78486 1.00000
  Se1 Se 0.14794 0.39320 0.27836 1.00000
  Se2 Se 0.69984 0.84844 0.95932 1.00000
  Se3 Se 0.26192 0.97318 0.61202 1.00000
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