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AcLaBiSb

Alexandria ALEX

Alex-ID: agm005201305 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AcLaBiSb
Alex-ID
agm005201305
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
346.84
ų
Cell a
5.6234
Å
Cell b
5.6234
Å
Cell c
13.0746
Å
α angle
77.58
°
β angle
77.58
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaBiSb
Ac
2.00 · 25.0%
La
2.00 · 25.0%
Bi
2.00 · 25.0%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3686
eV/atom
Formation energy
-0.7726
eV/atom
Corrected total energy
-40.2589
eV
Raw total energy
-40.2589
eV

Electronic Structure

Indirect band gap
0.2351
eV
Direct band gap
0.3988
eV
DOS at Fermi level
0.4524
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABCD_1545_spg166

Decomposition

La6BiSb5 Ac6Bi5Sb

Computed at

2022-07-10 17:39:30.461171

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: agm005201305).

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 agm005201305
data_agm005201305
_cell_length_a     5.62337
_cell_length_b     5.62337
_cell_length_c     13.07458
_cell_angle_alpha  77.58154
_cell_angle_beta   77.58154
_cell_angle_gamma  60.00000
_cell_volume       346.84209
_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
  Ac1 Ac 0.79274 0.79274 0.62179 1.00000
  Ac2 Ac 0.20726 0.20726 0.37821 1.00000
  La1 La 0.61994 0.61994 0.14018 1.00000
  La2 La 0.38006 0.38006 0.85982 1.00000
  Bi1 Bi 0.70388 0.70388 0.88836 1.00000
  Bi2 Bi 0.29612 0.29612 0.11164 1.00000
  Sb1 Sb 0.11512 0.11512 0.65463 1.00000
  Sb2 Sb 0.88488 0.88488 0.34537 1.00000
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