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BaAcSbCl

Alexandria ALEX

Alex-ID: agm005204298 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
BaAcSbCl
Alex-ID
agm005204298
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
311.50
ų
Cell a
5.2762
Å
Cell b
5.2762
Å
Cell c
11.1896
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAcSbCl
Ba
2.00 · 25.0%
Ac
2.00 · 25.0%
Sb
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1934
eV/atom
Formation energy
-1.5484
eV/atom
Corrected total energy
-35.2023
eV
Raw total energy
-35.2023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1440
eV
DOS at Fermi level
3.1231
Total magnetisation
1.5262
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

Ba5Sb3Cl AcSb BaCl2 Ac

Computed at

2022-07-10 10:43:54.144672

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: agm005204298).

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 agm005204298
data_agm005204298
_cell_length_a     5.27620
_cell_length_b     5.27620
_cell_length_c     11.18959
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.49940
_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 0.50000 0.84384 1.00000
  Ba2 Ba 0.50000 0.00000 0.15616 1.00000
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.68848 1.00000
  Sb2 Sb 0.00000 0.50000 0.31152 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.00000 0.00000 0.00000 1.00000
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