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KMgBiTe3

Alexandria ALEX

Alex-ID: agm005036639 · Space group: P2_1/m (#11)

Basic Information

Formula
KMgBiTe3
Alex-ID
agm005036639
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
461.56
ų
Cell a
4.5642
Å
Cell b
9.9481
Å
Cell c
10.5822
Å
α angle
106.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMgBiTe3
K
2.00 · 16.7%
Mg
2.00 · 16.7%
Bi
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.7015
eV/atom
Corrected total energy
-40.4240
eV
Raw total energy
-40.4240
eV

Electronic Structure

Indirect band gap
1.5435
eV
Direct band gap
1.6478
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_451_spg11

Decomposition

KBiTe2 MgTe

Computed at

2022-07-06 03:05:43.399333

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: agm005036639).

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 agm005036639
data_agm005036639
_cell_length_a     4.56422
_cell_length_b     9.94813
_cell_length_c     10.58219
_cell_angle_alpha  106.13593
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       461.56030
_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 0.25000 0.19972 0.23662 1.00000
  K2 K 0.75000 0.80028 0.76338 1.00000
  Mg1 Mg 0.25000 0.08634 0.60881 1.00000
  Mg2 Mg 0.75000 0.91366 0.39119 1.00000
  Bi1 Bi 0.25000 0.66745 0.12939 1.00000
  Bi2 Bi 0.75000 0.33255 0.87061 1.00000
  Te1 Te 0.75000 0.88660 0.12176 1.00000
  Te2 Te 0.25000 0.11340 0.87824 1.00000
  Te3 Te 0.25000 0.79253 0.47476 1.00000
  Te4 Te 0.75000 0.20747 0.52524 1.00000
  Te5 Te 0.75000 0.45476 0.16317 1.00000
  Te6 Te 0.25000 0.54524 0.83683 1.00000
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