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BaTlAsO4

Alexandria ALEX

Alex-ID: agm005050488 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
BaTlAsO4
Alex-ID
agm005050488
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
252.79
ų
Cell a
6.5908
Å
Cell b
7.0979
Å
Cell c
7.0979
Å
α angle
66.13
°
β angle
62.34
°
γ angle
62.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTlAsO4
Ba
2.00 · 14.3%
Tl
2.00 · 14.3%
As
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2030
eV/atom
Formation energy
-2.0089
eV/atom
Corrected total energy
-85.6674
eV
Raw total energy
-80.0491
eV

Electronic Structure

Indirect band gap
0.0923
eV
Direct band gap
0.0923
eV
DOS at Fermi level
0.2866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Tl3AsO4 Ba3(AsO4)2

Computed at

2022-07-15 19:16:56.553969

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: agm005050488).

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 agm005050488
data_agm005050488
_cell_length_a     6.59081
_cell_length_b     7.09787
_cell_length_c     7.09787
_cell_angle_alpha  66.12968
_cell_angle_beta   62.33630
_cell_angle_gamma  62.33630
_cell_volume       252.78692
_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 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  As1 As 0.62752 0.62248 0.12248 1.00000
  As2 As 0.37248 0.37752 0.87752 1.00000
  O1 O 0.72463 0.71145 0.83929 1.00000
  O2 O 0.27537 0.66071 0.78855 1.00000
  O3 O 0.72463 0.33929 0.21145 1.00000
  O4 O 0.27537 0.28855 0.16071 1.00000
  O5 O 0.30870 0.72721 0.22721 1.00000
  O6 O 0.73688 0.72721 0.22721 1.00000
  O7 O 0.26312 0.27279 0.77279 1.00000
  O8 O 0.69130 0.27279 0.77279 1.00000
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