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BaAcSbO

Alexandria ALEX

Alex-ID: agm005196295 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
BaAcSbO
Alex-ID
agm005196295
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
249.93
ų
Cell a
5.0278
Å
Cell b
5.0278
Å
Cell c
9.8869
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAcSbO
Ba
2.00 · 25.0%
Ac
2.00 · 25.0%
Sb
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0719
eV/atom
Formation energy
-2.1397
eV/atom
Corrected total energy
-47.3408
eV
Raw total energy
-45.9363
eV

Electronic Structure

Indirect band gap
0.3058
eV
Direct band gap
0.3189
eV
DOS at Fermi level
0.3901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1438_spg59

Decomposition

Ba3AcSb3 Ac2O3

Computed at

2022-08-07 14:58:36.152505

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: agm005196295).

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 agm005196295
data_agm005196295
_cell_length_a     5.02781
_cell_length_b     5.02781
_cell_length_c     9.88691
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.92938
_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 0.50000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.50000 0.00000 0.83583 1.00000
  Ac2 Ac 0.00000 0.50000 0.16417 1.00000
  Sb1 Sb 0.00000 0.50000 0.80440 1.00000
  Sb2 Sb 0.50000 0.00000 0.19560 1.00000
  O1 O 0.00000 0.50000 0.39657 1.00000
  O2 O 0.50000 0.00000 0.60343 1.00000
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