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K4Pm3BiTe8

Alexandria ALEX

Alex-ID: agm004733859 · Space group: R-3m (#166)

Basic Information

Formula
K4Pm3BiTe8
Alex-ID
agm004733859
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
605.24
ų
Cell a
9.2029
Å
Cell b
9.8199
Å
Cell c
9.2032
Å
α angle
118.00
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Pm3BiTe8
K
4.00 · 25.0%
Pm
3.00 · 18.8%
Bi
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.2129
eV/atom
Corrected total energy
-67.0809
eV
Raw total energy
-67.0809
eV

Electronic Structure

Indirect band gap
1.5576
eV
Direct band gap
1.5576
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

KBiTe2 KPmTe2

Computed at

2022-07-07 22:50:06.021543

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: agm004733859).

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 agm004733859
data_agm004733859
_cell_length_a     9.20294
_cell_length_b     9.81986
_cell_length_c     9.20318
_cell_angle_alpha  118.00284
_cell_angle_beta   119.99913
_cell_angle_gamma  90.00000
_cell_volume       605.24389
_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
  K1 K 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.23746 0.71250 0.97554 1.00000
  Te2 Te 0.23745 0.71252 0.47490 1.00000
  Te3 Te 0.26213 0.28686 0.52426 1.00000
  Te4 Te 0.73808 0.71250 0.97554 1.00000
  Te5 Te 0.26192 0.28750 0.02446 1.00000
  Te6 Te 0.73787 0.71314 0.47574 1.00000
  Te7 Te 0.76255 0.28748 0.52510 1.00000
  Te8 Te 0.76254 0.28750 0.02446 1.00000
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