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Ac6Te3PbSe2

Alexandria ALEX

Alex-ID: agm004604231 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Te3PbSe2
Alex-ID
agm004604231
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
435.01
ų
Cell a
4.6742
Å
Cell b
9.3773
Å
Cell c
10.5079
Å
α angle
103.99
°
β angle
102.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Te3PbSe2
Ac
6.00 · 50.0%
Te
3.00 · 25.0%
Pb
1.00 · 8.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-1.4695
eV/atom
Corrected total energy
-62.3998
eV
Raw total energy
-62.3998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0607
eV
DOS at Fermi level
5.6245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

AcSe Ac4Te3Pb

Computed at

2022-06-29 06:20:55.405380

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: agm004604231).

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 agm004604231
data_agm004604231
_cell_length_a     4.67422
_cell_length_b     9.37732
_cell_length_c     10.50788
_cell_angle_alpha  103.99303
_cell_angle_beta   102.85093
_cell_angle_gamma  90.00000
_cell_volume       435.01186
_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 0.33388 0.90071 0.66776 1.00000
  Ac2 Ac 0.67212 0.57102 0.34423 1.00000
  Ac3 Ac 0.66612 0.09929 0.33224 1.00000
  Ac4 Ac 0.00672 0.24963 0.01344 1.00000
  Ac5 Ac 0.99328 0.75037 0.98656 1.00000
  Ac6 Ac 0.32788 0.42898 0.65577 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83530 0.16843 0.67060 1.00000
  Te3 Te 0.16470 0.83157 0.32940 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.83171 0.66463 0.66342 1.00000
  Se2 Se 0.16829 0.33537 0.33658 1.00000
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