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Ac6Te3PSe2

Alexandria ALEX

Alex-ID: agm004604147 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac6Te3PSe2
Alex-ID
agm004604147
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.79
ų
Cell a
7.8882
Å
Cell b
7.8882
Å
Cell c
8.0971
Å
α angle
99.34
°
β angle
99.34
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Te3PSe2
Ac
6.00 · 50.0%
Te
3.00 · 25.0%
P
1.00 · 8.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6555
eV/atom
Corrected total energy
-66.3331
eV
Raw total energy
-66.3331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ac6Te3PSe2

Computed at

2022-06-28 20:28:23.414638

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: agm004604147).

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 agm004604147
data_agm004604147
_cell_length_a     7.88820
_cell_length_b     7.88820
_cell_length_c     8.09709
_cell_angle_alpha  99.33553
_cell_angle_beta   99.33553
_cell_angle_gamma  119.98673
_cell_volume       412.79342
_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 0.92676 0.60409 0.78026 1.00000
  Ac2 Ac 0.75164 0.75164 0.22200 1.00000
  Ac3 Ac 0.07324 0.39591 0.21974 1.00000
  Ac4 Ac 0.60409 0.92676 0.78026 1.00000
  Ac5 Ac 0.24836 0.24836 0.77800 1.00000
  Ac6 Ac 0.39591 0.07324 0.21974 1.00000
  Te1 Te 0.16975 0.83025 0.50000 1.00000
  Te2 Te 0.83025 0.16975 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33384 0.66616 0.00000 1.00000
  Se2 Se 0.66616 0.33384 0.00000 1.00000
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