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Ba2As3(HAu2)2

Alexandria ALEX

Alex-ID: agm006629672 · Space group: P1 (#1)

Basic Information

Formula
Ba2As3(HAu2)2
Alex-ID
agm006629672
Elements
4
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
252.60
ų
Cell a
4.7171
Å
Cell b
6.8214
Å
Cell c
8.7669
Å
α angle
98.03
°
β angle
94.92
°
γ angle
113.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2As3(HAu2)2
Ba
2.00 · 18.2%
As
3.00 · 27.3%
H
2.00 · 18.2%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-0.4371
eV/atom
Corrected total energy
-42.1913
eV
Raw total energy
-42.1913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_147_spg1

Decomposition

AsH9 BaAsAu AsH Au

Computed at

2024-02-26 17:35:10

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: agm006629672).

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 agm006629672
data_agm006629672
_cell_length_a     4.71708
_cell_length_b     6.82140
_cell_length_c     8.76685
_cell_angle_alpha  98.02520
_cell_angle_beta   94.91753
_cell_angle_gamma  113.70880
_cell_volume       252.60403
_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 0.21789 0.67451 0.29628 1.00000
  Ba2 Ba 0.65898 0.33977 0.72357 1.00000
  As1 As 0.43685 0.93596 0.95345 1.00000
  As2 As 0.32933 0.75460 0.67992 1.00000
  As3 As 0.50000 0.26775 0.33914 1.00000
  H1 H 0.64191 0.57603 0.06078 1.00000
  H2 H 0.17268 0.32150 0.89104 1.00000
  Au1 Au 0.89172 0.83938 0.02589 1.00000
  Au2 Au 0.92744 0.12956 0.36208 1.00000
  Au3 Au 0.87892 0.86478 0.60763 1.00000
  Au4 Au 0.34428 0.29615 0.06022 1.00000
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