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Li2Mg3PaSe6

Alexandria ALEX

Alex-ID: agm004636749 · Space group: C2/m (#12)

Basic Information

Formula
Li2Mg3PaSe6
Alex-ID
agm004636749
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.20
ų
Cell a
6.8532
Å
Cell b
6.8532
Å
Cell c
6.8668
Å
α angle
99.66
°
β angle
99.66
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg3PaSe6
Li
2.00 · 16.7%
Mg
3.00 · 25.0%
Pa
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-1.2789
eV/atom
Corrected total energy
-54.4002
eV
Raw total energy
-54.4002
eV

Electronic Structure

Indirect band gap
0.3548
eV
Direct band gap
0.3838
eV
DOS at Fermi level
1.1690
Total magnetisation
1.0095
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pa2Se3 Li3Mg2PaSe6 MgSe Li2Se

Computed at

2022-06-27 17:26:24.608211

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: agm004636749).

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 agm004636749
data_agm004636749
_cell_length_a     6.85323
_cell_length_b     6.85323
_cell_length_c     6.86680
_cell_angle_alpha  99.65854
_cell_angle_beta   99.65854
_cell_angle_gamma  119.97111
_cell_volume       263.20072
_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
  Li1 Li 0.33266 0.66734 0.00000 1.00000
  Li2 Li 0.66734 0.33266 0.00000 1.00000
  Mg1 Mg 0.16331 0.83669 0.50000 1.00000
  Mg2 Mg 0.83669 0.16331 0.50000 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.91406 0.57748 0.73894 1.00000
  Se2 Se 0.74756 0.74756 0.25526 1.00000
  Se3 Se 0.08594 0.42252 0.26106 1.00000
  Se4 Se 0.57748 0.91406 0.73894 1.00000
  Se5 Se 0.25244 0.25244 0.74474 1.00000
  Se6 Se 0.42252 0.08594 0.26106 1.00000
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