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Ac4Bi2SbP

Alexandria ALEX

Alex-ID: agm004842373 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ac4Bi2SbP
Alex-ID
agm004842373
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
303.56
ų
Cell a
4.7394
Å
Cell b
8.2484
Å
Cell c
8.2272
Å
α angle
70.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Bi2SbP
Ac
4.00 · 50.0%
Bi
2.00 · 25.0%
Sb
1.00 · 12.5%
P
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-1.1354
eV/atom
Corrected total energy
-42.8111
eV
Raw total energy
-42.8111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ac6Bi5Sb Ac2BiSb AcP

Computed at

2022-07-19 09:04:53.516887

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: agm004842373).

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 agm004842373
data_agm004842373
_cell_length_a     4.73939
_cell_length_b     8.24841
_cell_length_c     8.22716
_cell_angle_alpha  70.70674
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       303.55757
_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 0.00000 0.73782 0.74377 1.00000
  Ac2 Ac 1.00000 0.26219 0.25623 1.00000
  Ac3 Ac 0.50000 0.73224 0.26495 1.00000
  Ac4 Ac 0.50000 0.26776 0.73505 1.00000
  Bi1 Bi 0.00000 0.00000 1.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 1.00000 1.00000
  P1 P 0.00000 0.49999 0.50000 1.00000
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