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LaMgSe3

Alexandria ALEX

Alex-ID: agm005508302 · Space group: C2/m (#12)

Basic Information

Formula
LaMgSe3
Alex-ID
agm005508302
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.01
ų
Cell a
7.3299
Å
Cell b
7.3299
Å
Cell c
7.2059
Å
α angle
74.85
°
β angle
74.85
°
γ angle
109.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMgSe3
La
2.00 · 20.0%
Mg
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3594
eV/atom
Formation energy
-1.2020
eV/atom
Corrected total energy
-46.0076
eV
Raw total energy
-46.0076
eV

Electronic Structure

Indirect band gap
0.0546
eV
Direct band gap
0.2858
eV
DOS at Fermi level
1.4691
Total magnetisation
1.9876
μB

Additional Information

Prototype ID

ABC3_4419_spg12

Decomposition

LaSe2 MgSe

Computed at

2023-03-20 08:14:26.455085

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: agm005508302).

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 agm005508302
data_agm005508302
_cell_length_a     7.32993
_cell_length_b     7.32993
_cell_length_c     7.20590
_cell_angle_alpha  74.84601
_cell_angle_beta   74.84601
_cell_angle_gamma  109.61680
_cell_volume       325.01098
_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
  La1 La 0.78283 0.78283 0.25144 1.00000
  La2 La 0.21717 0.21717 0.74856 1.00000
  Mg1 Mg 0.66073 0.33927 0.00000 1.00000
  Mg2 Mg 0.33927 0.66073 0.00000 1.00000
  Se1 Se 0.93058 0.23825 0.14802 1.00000
  Se2 Se 0.06942 0.76175 0.85198 1.00000
  Se3 Se 0.76175 0.06942 0.85198 1.00000
  Se4 Se 0.23825 0.93058 0.14802 1.00000
  Se5 Se 0.58184 0.58184 0.71644 1.00000
  Se6 Se 0.41816 0.41816 0.28356 1.00000
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