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Pm6Bi3Sb2Te

Alexandria ALEX

Alex-ID: agm004614656 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Bi3Sb2Te
Alex-ID
agm004614656
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.80
ų
Cell a
4.5324
Å
Cell b
9.0684
Å
Cell c
10.1225
Å
α angle
102.84
°
β angle
102.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Bi3Sb2Te
Pm
6.00 · 50.0%
Bi
3.00 · 25.0%
Sb
2.00 · 16.7%
Te
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.1231
eV/atom
Corrected total energy
-65.0107
eV
Raw total energy
-65.0107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pm4Sb3Te Pm8Bi7Te PmBi

Computed at

2022-06-28 23:55:17.669251

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: agm004614656).

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 agm004614656
data_agm004614656
_cell_length_a     4.53236
_cell_length_b     9.06840
_cell_length_c     10.12249
_cell_angle_alpha  102.84380
_cell_angle_beta   102.93678
_cell_angle_gamma  90.00000
_cell_volume       394.79905
_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
  Pm1 Pm 0.33234 0.91188 0.66469 1.00000
  Pm2 Pm 0.66817 0.57957 0.33635 1.00000
  Pm3 Pm 0.66766 0.08812 0.33531 1.00000
  Pm4 Pm 0.00173 0.25291 0.00346 1.00000
  Pm5 Pm 0.99827 0.74709 0.99654 1.00000
  Pm6 Pm 0.33183 0.42043 0.66365 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.83446 0.16670 0.66892 1.00000
  Bi3 Bi 0.16554 0.83330 0.33108 1.00000
  Sb1 Sb 0.83349 0.66756 0.66697 1.00000
  Sb2 Sb 0.16651 0.33244 0.33303 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
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