Navigation

HEAS Data Platform · Materials Science Database

Ac2La2Bi2C

Alexandria ALEX

Alex-ID: agm025921173 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac2La2Bi2C
Alex-ID
agm025921173
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
235.36
ų
Cell a
9.4569
Å
Cell b
9.4569
Å
Cell c
9.4569
Å
α angle
148.10
°
β angle
148.10
°
γ angle
45.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La2Bi2C
Ac
2.00 · 28.6%
La
2.00 · 28.6%
Bi
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-0.6185
eV/atom
Corrected total energy
-39.3873
eV
Raw total energy
-39.3873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
6.2905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

La5Bi3C AcBi LaC Ac

Computed at

2025-06-07 13:16:59

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: agm025921173).

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 agm025921173
data_agm025921173
_cell_length_a     9.45690
_cell_length_b     9.45690
_cell_length_c     9.45690
_cell_angle_alpha  148.10224
_cell_angle_beta   148.10224
_cell_angle_gamma  45.73446
_cell_volume       235.35695
_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 0.15945 0.15945 0.00000 1.00000
  Ac2 Ac 0.84055 0.84055 0.00000 1.00000
  La1 La 0.50000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.36192 0.36192 0.00000 1.00000
  Bi2 Bi 0.63808 0.63808 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
Get direct link