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K3TbPm3Te8

Alexandria ALEX

Alex-ID: agm004700543 · Space group: R-3m (#166)

Basic Information

Formula
K3TbPm3Te8
Alex-ID
agm004700543
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
592.93
ų
Cell a
8.9732
Å
Cell b
8.9776
Å
Cell c
9.9545
Å
α angle
116.83
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3TbPm3Te8
K
3.00 · 20.0%
Tb
1.00 · 6.7%
Pm
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-1.3275
eV/atom
Corrected total energy
-67.2367
eV
Raw total energy
-67.2367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

PmTe2 KTbTe2 KPmTe2

Computed at

2023-02-08 16:42:05.598301

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: agm004700543).

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 agm004700543
data_agm004700543
_cell_length_a     8.97325
_cell_length_b     8.97759
_cell_length_c     9.95454
_cell_angle_alpha  116.82576
_cell_angle_beta   90.00173
_cell_angle_gamma  119.97613
_cell_volume       592.92975
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.26185 0.52372 0.28561 1.00000
  Te2 Te 0.73815 0.47628 0.71439 1.00000
  Te3 Te 0.76509 0.53016 0.28990 1.00000
  Te4 Te 0.23491 0.46984 0.71010 1.00000
  Te5 Te 0.76503 0.02473 0.28987 1.00000
  Te6 Te 0.23497 0.97527 0.71013 1.00000
  Te7 Te 0.25969 0.02472 0.28988 1.00000
  Te8 Te 0.74031 0.97528 0.71012 1.00000
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