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Ac6Te5Se

Alexandria ALEX

Alex-ID: agm003676510 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Te5Se
Alex-ID
agm003676510
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
437.57
ų
Cell a
8.1179
Å
Cell b
8.1211
Å
Cell c
8.1324
Å
α angle
60.05
°
β angle
80.35
°
γ angle
70.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Te5Se
Ac
6.00 · 50.0%
Te
5.00 · 41.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-1.5488
eV/atom
Corrected total energy
-62.4353
eV
Raw total energy
-62.4353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
6.7761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Ac4Te3Se AcTe

Computed at

2022-04-10 03:02:58.691202

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: agm003676510).

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 agm003676510
data_agm003676510
_cell_length_a     8.11793
_cell_length_b     8.12110
_cell_length_c     8.13236
_cell_angle_alpha  60.04580
_cell_angle_beta   80.35130
_cell_angle_gamma  70.38621
_cell_volume       437.57068
_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 0.76261 0.07875 0.31940 1.00000
  Ac2 Ac 0.23739 0.60185 0.31940 1.00000
  Ac3 Ac 0.24444 0.23738 1.00000 1.00000
  Ac4 Ac 0.75556 0.76262 0.00000 1.00000
  Ac5 Ac 0.76261 0.39815 0.68060 1.00000
  Ac6 Ac 0.23739 0.92125 0.68060 1.00000
  Te1 Te 0.50000 0.17349 0.65302 1.00000
  Te2 Te 1.00000 0.33489 0.33021 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Te4 Te 0.00000 0.66511 0.66979 1.00000
  Te5 Te 0.50000 0.82651 0.34698 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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