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Ac3Bi2Te

Alexandria ALEX

Alex-ID: agm033652543 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ac3Bi2Te
Alex-ID
agm033652543
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
429.09
ų
Cell a
9.4051
Å
Cell b
9.4051
Å
Cell c
8.2756
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Bi2Te
Ac
6.00 · 50.0%
Bi
4.00 · 33.3%
Te
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2092
eV/atom
Formation energy
-0.9892
eV/atom
Corrected total energy
-58.3285
eV
Raw total energy
-58.3285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
8.0222
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

Ac3Bi2Te

Computed at

2024-09-13 12:45:52.433827

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: agm033652543).

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 agm033652543
data_agm033652543
_cell_length_a     9.40508
_cell_length_b     9.40508
_cell_length_c     8.27564
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.11426
_cell_volume       429.09254
_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 0.16618 0.83382 0.24669 1.00000
  Ac2 Ac 0.83382 0.16618 0.24669 1.00000
  Ac3 Ac 0.83382 0.16618 0.75331 1.00000
  Ac4 Ac 0.50000 0.50000 0.24699 1.00000
  Ac5 Ac 0.50000 0.50000 0.75301 1.00000
  Ac6 Ac 0.16618 0.83382 0.75331 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Bi3 Bi 0.66607 0.33393 0.00000 1.00000
  Bi4 Bi 0.33393 0.66607 0.00000 1.00000
  Te1 Te 0.67059 0.32941 0.50000 1.00000
  Te2 Te 0.32941 0.67059 0.50000 1.00000
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