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Ga2HAuSe5

Alexandria ALEX

Alex-ID: agm006994801 · Space group: P2_1 (#4)

Basic Information

Formula
Ga2HAuSe5
Alex-ID
agm006994801
Elements
4
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
493.07
ų
Cell a
13.9332
Å
Cell b
3.8801
Å
Cell c
9.1951
Å
α angle
97.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2HAuSe5
Ga
4.00 · 22.2%
H
2.00 · 11.1%
Au
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1005
eV/atom
Formation energy
-0.2620
eV/atom
Corrected total energy
-64.7736
eV
Raw total energy
-64.7736
eV

Electronic Structure

Indirect band gap
1.4711
eV
Direct band gap
1.6292
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_817_spg4

Decomposition

H2Se Se Ga2Se3 AuSe

Computed at

2024-07-10 02:22:21.661075

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: agm006994801).

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 agm006994801
data_agm006994801
_cell_length_a     13.93320
_cell_length_b     3.88013
_cell_length_c     9.19513
_cell_angle_alpha  97.31534
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       493.06678
_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
  Ga1 Ga 0.87896 0.94452 0.31079 1.00000
  Ga2 Ga 0.75225 0.61460 0.54921 1.00000
  Ga3 Ga 0.37896 0.05548 0.68921 1.00000
  Ga4 Ga 0.25225 0.38540 0.45079 1.00000
  H1 H 0.85720 0.02997 0.82563 1.00000
  H2 H 0.35720 0.97003 0.17437 1.00000
  Au1 Au 0.57661 0.97375 0.22774 1.00000
  Au2 Au 0.07661 0.02625 0.77226 1.00000
  Se1 Se 0.96630 0.15365 0.11519 1.00000
  Se2 Se 0.92743 0.50063 0.47336 1.00000
  Se3 Se 0.71141 0.15980 0.69425 1.00000
  Se4 Se 0.71981 0.65600 0.28467 1.00000
  Se5 Se 0.43396 0.20026 0.11398 1.00000
  Se6 Se 0.46630 0.84635 0.88481 1.00000
  Se7 Se 0.42743 0.49937 0.52664 1.00000
  Se8 Se 0.21141 0.84020 0.30575 1.00000
  Se9 Se 0.21981 0.34400 0.71533 1.00000
  Se10 Se 0.93396 0.79974 0.88602 1.00000
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