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Ba2Ac(AsO3)2

Alexandria ALEX

Alex-ID: agm004577262 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Ac(AsO3)2
Alex-ID
agm004577262
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.23
ų
Cell a
5.8106
Å
Cell b
5.8130
Å
Cell c
7.5323
Å
α angle
112.73
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ac(AsO3)2
Ba
2.00 · 18.2%
Ac
1.00 · 9.1%
As
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1397
eV/atom
Formation energy
-2.5757
eV/atom
Corrected total energy
-75.3345
eV
Raw total energy
-71.1207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.3700
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Ba3(AsO4)2 BaAs3 Ba3As4 Ac2O3

Computed at

2022-06-25 19:13:34.670706

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: agm004577262).

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 agm004577262
data_agm004577262
_cell_length_a     5.81055
_cell_length_b     5.81302
_cell_length_c     7.53226
_cell_angle_alpha  112.72711
_cell_angle_beta   90.00002
_cell_angle_gamma  119.98625
_cell_volume       197.22519
_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 0.70750 0.41500 0.12256 1.00000
  Ba2 Ba 0.29250 0.58500 0.87744 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  As1 As 0.88654 0.77309 0.65964 1.00000
  As2 As 0.11346 0.22691 0.34036 1.00000
  O1 O 0.76710 0.53421 0.78239 1.00000
  O2 O 0.23315 0.98492 0.21746 1.00000
  O3 O 0.24823 0.01508 0.78254 1.00000
  O4 O 0.76685 0.01508 0.78254 1.00000
  O5 O 0.75177 0.98492 0.21746 1.00000
  O6 O 0.23290 0.46579 0.21761 1.00000
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