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LiTb2PmSe4

Alexandria ALEX

Alex-ID: agm004778166 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LiTb2PmSe4
Alex-ID
agm004778166
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
195.30
ų
Cell a
4.0900
Å
Cell b
7.1127
Å
Cell c
7.1123
Å
α angle
109.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTb2PmSe4
Li
1.00 · 12.5%
Tb
2.00 · 25.0%
Pm
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-1.7551
eV/atom
Corrected total energy
-43.9327
eV
Raw total energy
-43.9327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
2.6629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

LiTb3Se4 LiPm3Se4

Computed at

2022-07-17 01:00:57.200269

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: agm004778166).

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 agm004778166
data_agm004778166
_cell_length_a     4.08997
_cell_length_b     7.11272
_cell_length_c     7.11228
_cell_angle_alpha  109.27604
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.30298
_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 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.25999 0.25119 1.00000
  Se2 Se 0.50000 0.74001 0.74881 1.00000
  Se3 Se 0.00000 0.25773 0.75224 1.00000
  Se4 Se 0.00000 0.74227 0.24776 1.00000
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