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K4Pr3BiTe8

Alexandria ALEX

Alex-ID: agm044779538 · Space group: R-3m (#166)

Basic Information

Formula
K4Pr3BiTe8
Alex-ID
agm044779538
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
616.94
ų
Cell a
9.8505
Å
Cell b
9.8505
Å
Cell c
9.8505
Å
α angle
56.23
°
β angle
56.23
°
γ angle
56.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Pr3BiTe8
K
4.00 · 25.0%
Pr
3.00 · 18.8%
Bi
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-1.2130
eV/atom
Corrected total energy
-67.1834
eV
Raw total energy
-67.1834
eV

Electronic Structure

Indirect band gap
1.5391
eV
Direct band gap
1.5391
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_89_spg5

Decomposition

KPrTe2 KBiTe2

Computed at

2024-12-21 19:00:32

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: agm044779538).

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 agm044779538
data_agm044779538
_cell_length_a     9.85048
_cell_length_b     9.85048
_cell_length_c     9.85048
_cell_angle_alpha  56.23275
_cell_angle_beta   56.23275
_cell_angle_gamma  56.23275
_cell_volume       616.93641
_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 0.50000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.76354 0.25853 0.76354 1.00000
  Te2 Te 0.25853 0.76354 0.76354 1.00000
  Te3 Te 0.73870 0.73870 0.73870 1.00000
  Te4 Te 0.76354 0.76354 0.25853 1.00000
  Te5 Te 0.23646 0.23646 0.74147 1.00000
  Te6 Te 0.26130 0.26130 0.26130 1.00000
  Te7 Te 0.74147 0.23646 0.23646 1.00000
  Te8 Te 0.23646 0.74147 0.23646 1.00000
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