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Ba3AsO

Alexandria ALEX

Alex-ID: agm005906970 · Space group: Imma (#74)

Basic Information

Formula
Ba3AsO
Alex-ID
agm005906970
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
357.25
ų
Cell a
5.6226
Å
Cell b
4.8165
Å
Cell c
13.7140
Å
α angle
100.11
°
β angle
102.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3AsO
Ba
6.00 · 60.0%
As
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
-1.5672
eV/atom
Corrected total energy
-46.4240
eV
Raw total energy
-45.0194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2844
eV
DOS at Fermi level
1.9518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5620_spg74

Decomposition

Ba5(AsO)2 Ba

Computed at

2023-07-05 08:30:51.158469

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: agm005906970).

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 agm005906970
data_agm005906970
_cell_length_a     5.62257
_cell_length_b     4.81647
_cell_length_c     13.71402
_cell_angle_alpha  100.11380
_cell_angle_beta   102.08875
_cell_angle_gamma  90.00000
_cell_volume       357.24871
_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 0.79803 0.04656 0.09313 1.00000
  Ba2 Ba 0.20197 0.95344 0.90687 1.00000
  Ba3 Ba 0.06789 0.32429 0.64858 1.00000
  Ba4 Ba 0.93211 0.67571 0.35142 1.00000
  Ba5 Ba 0.40350 0.14874 0.29748 1.00000
  Ba6 Ba 0.59650 0.85126 0.70252 1.00000
  As1 As 0.31902 0.56892 0.13784 1.00000
  As2 As 0.68098 0.43108 0.86216 1.00000
  O1 O 0.10475 0.85696 0.71391 1.00000
  O2 O 0.89525 0.14304 0.28609 1.00000
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