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LuMgSe3

Alexandria ALEX

Alex-ID: agm005508203 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LuMgSe3
Alex-ID
agm005508203
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.58
ų
Cell a
7.2429
Å
Cell b
7.2429
Å
Cell c
6.5946
Å
α angle
72.52
°
β angle
72.52
°
γ angle
110.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuMgSe3
Lu
2.00 · 20.0%
Mg
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2932
eV/atom
Formation energy
-1.1380
eV/atom
Corrected total energy
-44.5551
eV
Raw total energy
-44.5551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
3.3982
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC3_4419_spg12

Decomposition

Lu2MgSe4 MgSe Se

Computed at

2023-03-20 09:43:31.624174

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: agm005508203).

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 agm005508203
data_agm005508203
_cell_length_a     7.24291
_cell_length_b     7.24291
_cell_length_c     6.59460
_cell_angle_alpha  72.51957
_cell_angle_beta   72.51957
_cell_angle_gamma  110.76055
_cell_volume       274.57593
_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
  Lu1 Lu 0.77552 0.77552 0.21644 1.00000
  Lu2 Lu 0.22448 0.22448 0.78356 1.00000
  Mg1 Mg 0.66844 0.33156 0.00000 1.00000
  Mg2 Mg 0.33156 0.66844 0.00000 1.00000
  Se1 Se 0.88819 0.19128 0.20691 1.00000
  Se2 Se 0.11181 0.80872 0.79309 1.00000
  Se3 Se 0.80872 0.11181 0.79309 1.00000
  Se4 Se 0.19128 0.88819 0.20691 1.00000
  Se5 Se 0.58627 0.58627 0.70265 1.00000
  Se6 Se 0.41373 0.41373 0.29735 1.00000
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