Navigation

HEAS Data Platform · Materials Science Database

K2Mg(BeSe2)2

Alexandria ALEX

Alex-ID: agm004563545 · Space group: C2/m (#12)

Basic Information

Formula
K2Mg(BeSe2)2
Alex-ID
agm004563545
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.25
ų
Cell a
3.8362
Å
Cell b
7.7040
Å
Cell c
7.7701
Å
α angle
108.51
°
β angle
104.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Mg(BeSe2)2
K
2.00 · 22.2%
Mg
1.00 · 11.1%
Be
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-1.0391
eV/atom
Corrected total energy
-34.5655
eV
Raw total energy
-34.5655
eV

Electronic Structure

Indirect band gap
2.5524
eV
Direct band gap
2.5524
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

K2Be3Se4 K2Mg2Se3 BeSe

Computed at

2022-06-19 10:15:43.611608

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: agm004563545).

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 agm004563545
data_agm004563545
_cell_length_a     3.83616
_cell_length_b     7.70402
_cell_length_c     7.77007
_cell_angle_alpha  108.50634
_cell_angle_beta   104.29147
_cell_angle_gamma  90.00000
_cell_volume       210.25293
_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 0.12542 0.53518 0.25083 1.00000
  K2 K 0.87458 0.46482 0.74917 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.67517 0.97682 0.35034 1.00000
  Be2 Be 0.32483 0.02318 0.64966 1.00000
  Se1 Se 0.20816 0.16038 0.41632 1.00000
  Se2 Se 0.79184 0.83962 0.58368 1.00000
  Se3 Se 0.53020 0.78227 0.06040 1.00000
  Se4 Se 0.46980 0.21773 0.93960 1.00000
Get direct link