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Ac6TeP3Se2

Alexandria ALEX

Alex-ID: agm004604149 · Space group: C2/m (#12)

Basic Information

Formula
Ac6TeP3Se2
Alex-ID
agm004604149
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.85
ų
Cell a
4.4694
Å
Cell b
9.0789
Å
Cell c
10.1268
Å
α angle
104.23
°
β angle
102.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6TeP3Se2
Ac
6.00 · 50.0%
Te
1.00 · 8.3%
P
3.00 · 25.0%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-1.6795
eV/atom
Corrected total energy
-71.1575
eV
Raw total energy
-71.1575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ac2TeP Ac2PSe

Computed at

2022-06-28 18:06:29.301607

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: agm004604149).

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 agm004604149
data_agm004604149
_cell_length_a     4.46941
_cell_length_b     9.07891
_cell_length_c     10.12678
_cell_angle_alpha  104.23146
_cell_angle_beta   102.74855
_cell_angle_gamma  90.00000
_cell_volume       387.84777
_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 0.32574 0.92507 0.65149 1.00000
  Ac2 Ac 0.66276 0.59222 0.32553 1.00000
  Ac3 Ac 0.67426 0.07493 0.34851 1.00000
  Ac4 Ac 0.99623 0.26999 0.99246 1.00000
  Ac5 Ac 0.00377 0.73001 0.00754 1.00000
  Ac6 Ac 0.33724 0.40778 0.67447 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.83410 0.16844 0.66821 1.00000
  P3 P 0.16590 0.83156 0.33179 1.00000
  Se1 Se 0.83246 0.66631 0.66491 1.00000
  Se2 Se 0.16754 0.33369 0.33509 1.00000
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