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LiTbNpSe3

Alexandria ALEX

Alex-ID: agm005034026 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
LiTbNpSe3
Alex-ID
agm005034026
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
288.90
ų
Cell a
3.9849
Å
Cell b
8.4532
Å
Cell c
8.7992
Å
α angle
102.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTbNpSe3
Li
2.00 · 16.7%
Tb
2.00 · 16.7%
Np
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1287
eV/atom
Formation energy
-1.3686
eV/atom
Corrected total energy
-76.3410
eV
Raw total energy
-76.3410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
21.2679
Total magnetisation
9.4343
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

LiTbSe2 Np2Se3 Np2Se

Computed at

2022-07-06 02:15:00.048729

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: agm005034026).

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 agm005034026
data_agm005034026
_cell_length_a     3.98493
_cell_length_b     8.45318
_cell_length_c     8.79924
_cell_angle_alpha  102.91722
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.90400
_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 0.25000 0.08596 0.57986 1.00000
  Li2 Li 0.75000 0.91404 0.42014 1.00000
  Tb1 Tb 0.25000 0.66474 0.16658 1.00000
  Tb2 Tb 0.75000 0.33526 0.83342 1.00000
  Np1 Np 0.25000 0.17576 0.21538 1.00000
  Np2 Np 0.75000 0.82424 0.78462 1.00000
  Se1 Se 0.75000 0.90295 0.13448 1.00000
  Se2 Se 0.25000 0.09705 0.86552 1.00000
  Se3 Se 0.25000 0.77790 0.50712 1.00000
  Se4 Se 0.75000 0.22210 0.49288 1.00000
  Se5 Se 0.75000 0.42354 0.17216 1.00000
  Se6 Se 0.25000 0.57646 0.82784 1.00000
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