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AcCd2BiSb

Alexandria ALEX

Alex-ID: agm005015277 · Space group: I4mm (#107)

Basic Information

Formula
AcCd2BiSb
Alex-ID
agm005015277
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
152.94
ų
Cell a
4.4733
Å
Cell b
4.4733
Å
Cell c
8.2720
Å
α angle
105.69
°
β angle
105.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCd2BiSb
Ac
1.00 · 20.0%
Cd
2.00 · 40.0%
Bi
1.00 · 20.0%
Sb
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
-0.3534
eV/atom
Corrected total energy
-15.7258
eV
Raw total energy
-15.7258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

AcSb Bi Cd

Computed at

2022-07-04 02:06:00.299246

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: agm005015277).

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 agm005015277
data_agm005015277
_cell_length_a     4.47325
_cell_length_b     4.47325
_cell_length_c     8.27202
_cell_angle_alpha  105.68714
_cell_angle_beta   105.68714
_cell_angle_gamma  90.00000
_cell_volume       152.94401
_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 0.50908 0.50908 0.01816 1.00000
  Cd1 Cd 0.74649 0.24649 0.49298 1.00000
  Cd2 Cd 0.24649 0.74649 0.49298 1.00000
  Bi1 Bi 0.89053 0.89053 0.78106 1.00000
  Sb1 Sb 0.10741 0.10741 0.21483 1.00000
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