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Ac6GeBi2Te3

Alexandria ALEX

Alex-ID: agm034754237 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac6GeBi2Te3
Alex-ID
agm034754237
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
463.12
ų
Cell a
4.7676
Å
Cell b
9.5767
Å
Cell c
10.6781
Å
α angle
102.62
°
β angle
102.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6GeBi2Te3
Ac
6.00 · 50.0%
Ge
1.00 · 8.3%
Bi
2.00 · 16.7%
Te
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-1.2619
eV/atom
Corrected total energy
-61.5974
eV
Raw total energy
-61.5974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0553
eV
DOS at Fermi level
4.2347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Ac3Bi2Te Ac3GeTe2

Computed at

2025-02-26 10:04:57

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: agm034754237).

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 agm034754237
data_agm034754237
_cell_length_a     4.76759
_cell_length_b     9.57673
_cell_length_c     10.67807
_cell_angle_alpha  102.61636
_cell_angle_beta   102.91735
_cell_angle_gamma  89.99617
_cell_volume       463.11720
_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 0.34383 0.92067 0.68687 1.00000
  Ac2 Ac 0.66540 0.58193 0.33191 1.00000
  Ac3 Ac 0.65617 0.07933 0.31313 1.00000
  Ac4 Ac 0.99966 0.22706 0.99912 1.00000
  Ac5 Ac 0.00034 0.77294 0.00088 1.00000
  Ac6 Ac 0.33460 0.41807 0.66809 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.83361 0.66563 0.66609 1.00000
  Bi2 Bi 0.16639 0.33437 0.33391 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83037 0.16534 0.65993 1.00000
  Te3 Te 0.16963 0.83466 0.34007 1.00000
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