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KMg2Bi

Alexandria ALEX

Alex-ID: agm005777412 · Space group: P4/nmm (#129)

Basic Information

Formula
KMg2Bi
Alex-ID
agm005777412
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
268.38
ų
Cell a
4.8089
Å
Cell b
4.8089
Å
Cell c
11.6051
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMg2Bi
K
2.00 · 25.0%
Mg
4.00 · 50.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1494
eV/atom
Formation energy
-0.1866
eV/atom
Corrected total energy
-17.8378
eV
Raw total energy
-17.8378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
1.2867
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_54_spg129

Decomposition

KMgBi Mg

Computed at

2023-07-12 05:43:52.598602

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: agm005777412).

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 agm005777412
data_agm005777412
_cell_length_a     4.80893
_cell_length_b     4.80893
_cell_length_c     11.60505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.37633
_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 0.24019 1.00000
  K2 K 0.00000 0.50000 0.75981 1.00000
  Mg1 Mg 0.50000 0.00000 0.94378 1.00000
  Mg2 Mg 0.00000 0.50000 0.05622 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.65631 1.00000
  Bi2 Bi 0.00000 0.50000 0.34369 1.00000
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