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Ac(BiTe2)3

Alexandria ALEX

Alex-ID: agm003578643 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ac(BiTe2)3
Alex-ID
agm003578643
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
755.45
ų
Cell a
4.5155
Å
Cell b
13.4014
Å
Cell c
13.3335
Å
α angle
110.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(BiTe2)3
Ac
2.00 · 10.0%
Bi
6.00 · 30.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.5620
eV/atom
Corrected total energy
-80.4431
eV
Raw total energy
-80.4431
eV

Electronic Structure

Indirect band gap
0.7472
eV
Direct band gap
0.7475
eV
DOS at Fermi level
-0.0947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_493_spg11

Decomposition

Bi4Te3 Bi2Te3 AcTe2

Computed at

2022-04-02 12:50:01.651996

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: agm003578643).

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 agm003578643
data_agm003578643
_cell_length_a     4.51546
_cell_length_b     13.40138
_cell_length_c     13.33351
_cell_angle_alpha  110.56282
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       755.44853
_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 0.75000 0.04328 0.69836 1.00000
  Ac2 Ac 0.25000 0.95672 0.30164 1.00000
  Bi1 Bi 0.75000 0.44903 0.84304 1.00000
  Bi2 Bi 0.25000 0.55097 0.15696 1.00000
  Bi3 Bi 0.75000 0.69839 0.45723 1.00000
  Bi4 Bi 0.25000 0.30161 0.54277 1.00000
  Bi5 Bi 0.75000 0.15108 0.10511 1.00000
  Bi6 Bi 0.25000 0.84892 0.89489 1.00000
  Te1 Te 0.75000 0.46916 0.62071 1.00000
  Te2 Te 0.25000 0.53084 0.37929 1.00000
  Te3 Te 0.75000 0.92250 0.09571 1.00000
  Te4 Te 0.25000 0.07750 0.90429 1.00000
  Te5 Te 0.75000 0.38983 0.06439 1.00000
  Te6 Te 0.25000 0.61017 0.93561 1.00000
  Te7 Te 0.75000 0.74514 0.25319 1.00000
  Te8 Te 0.25000 0.25486 0.74681 1.00000
  Te9 Te 0.75000 0.11029 0.47373 1.00000
  Te10 Te 0.25000 0.88971 0.52627 1.00000
  Te11 Te 0.75000 0.79787 0.73345 1.00000
  Te12 Te 0.25000 0.20213 0.26655 1.00000
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