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La(MnSe2)2

Alexandria ALEX

Alex-ID: agm095969769 · Space group: P2/m (#10)

Basic Information

Formula
La(MnSe2)2
Alex-ID
agm095969769
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
182.04
ų
Cell a
6.5247
Å
Cell b
3.9562
Å
Cell c
7.0543
Å
α angle
90.00
°
β angle
91.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(MnSe2)2
La
1.00 · 14.3%
Mn
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
-0.9054
eV/atom
Corrected total energy
-43.5669
eV
Raw total energy
-43.5669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0247
eV
DOS at Fermi level
3.1236
Total magnetisation
8.9157
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

MnSe La2Se3 MnSe2

Computed at

2025-04-10 22:00:03

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: agm095969769).

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 agm095969769
data_agm095969769
_cell_length_a     6.52474
_cell_length_b     3.95618
_cell_length_c     7.05431
_cell_angle_alpha  90.00000
_cell_angle_beta   91.43348
_cell_angle_gamma  90.00000
_cell_volume       182.03629
_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 0.00000 0.00023 0.00000 1.00000
  Mn1 Mn 0.00000 0.99967 0.50000 1.00000
  Mn2 Mn 0.50000 0.49949 0.50000 1.00000
  Se1 Se 0.83345 0.49996 0.27510 1.00000
  Se2 Se 0.32899 0.99955 0.31082 1.00000
  Se3 Se 0.67101 0.99955 0.68918 1.00000
  Se4 Se 0.16655 0.49996 0.72490 1.00000
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