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K2MgTeSe4

Alexandria ALEX

Alex-ID: agm004869481 · Space group: Imma (#74)

Basic Information

Formula
K2MgTeSe4
Alex-ID
agm004869481
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
449.20
ų
Cell a
8.5972
Å
Cell b
8.5972
Å
Cell c
8.6536
Å
α angle
120.22
°
β angle
120.22
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MgTeSe4
K
4.00 · 25.0%
Mg
2.00 · 12.5%
Te
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-0.7684
eV/atom
Corrected total energy
-54.0999
eV
Raw total energy
-54.0999
eV

Electronic Structure

Indirect band gap
0.2007
eV
Direct band gap
0.3176
eV
DOS at Fermi level
0.5403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

K2TeSe3 MgSe

Computed at

2023-01-26 07:06:41.194192

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: agm004869481).

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 agm004869481
data_agm004869481
_cell_length_a     8.59719
_cell_length_b     8.59719
_cell_length_c     8.65357
_cell_angle_alpha  120.22418
_cell_angle_beta   120.22418
_cell_angle_gamma  89.99465
_cell_volume       449.20429
_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 1.00000 0.50000 1.00000
  K3 K 1.00000 0.00000 0.50000 1.00000
  K4 K 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 1.00000 1.00000
  Mg2 Mg 1.00000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 1.00000 0.00000 1.00000 1.00000
  Se1 Se 0.20068 0.73152 0.96596 1.00000
  Se2 Se 0.76848 0.29932 0.53404 1.00000
  Se3 Se 0.23152 0.70068 0.46596 1.00000
  Se4 Se 0.79932 0.26848 0.03404 1.00000
  Se5 Se 0.76586 0.73424 0.97121 1.00000
  Se6 Se 0.76576 0.73415 0.52879 1.00000
  Se7 Se 0.23424 0.26586 0.47121 1.00000
  Se8 Se 0.23414 0.26576 0.02879 1.00000
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