Navigation

HEAS Data Platform · Materials Science Database

La2USe4

Alexandria ALEX

Alex-ID: agm005256315 · Space group: I-42d (#122)

Basic Information

Formula
La2USe4
Alex-ID
agm005256315
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
360.07
ų
Cell a
7.7626
Å
Cell b
7.7626
Å
Cell c
7.7626
Å
α angle
109.30
°
β angle
109.30
°
γ angle
109.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2USe4
La
4.00 · 28.6%
U
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-1.6857
eV/atom
Corrected total energy
-93.8104
eV
Raw total energy
-93.8104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
16.6133
Total magnetisation
7.9235
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

La2Se3 U2Se U2Se3

Computed at

2023-05-06 20:25:39.885785

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: agm005256315).

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 agm005256315
data_agm005256315
_cell_length_a     7.76256
_cell_length_b     7.76256
_cell_length_c     7.76256
_cell_angle_alpha  109.29840
_cell_angle_beta   109.29840
_cell_angle_gamma  109.81741
_cell_volume       360.06501
_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 0.12500 0.24873 0.62373 1.00000
  La2 La 0.62500 0.50127 0.37627 1.00000
  La3 La 0.75127 0.37500 0.87627 1.00000
  La4 La 0.49873 0.87500 0.12373 1.00000
  U1 U 0.25000 0.75000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.36770 0.11818 0.39853 1.00000
  Se2 Se 0.88182 0.28035 0.24952 1.00000
  Se3 Se 0.21917 0.46965 0.10147 1.00000
  Se4 Se 0.03083 0.63230 0.75048 1.00000
  Se5 Se 0.88230 0.78083 0.25048 1.00000
  Se6 Se 0.71965 0.96917 0.60147 1.00000
  Se7 Se 0.53035 0.63182 0.74952 1.00000
  Se8 Se 0.36818 0.11770 0.89853 1.00000
Get direct link