Navigation

HEAS Data Platform · Materials Science Database

La3Se4

Alexandria ALEX

Alex-ID: agm007944488 · Space group: I4/mmm (#139)

Basic Information

Formula
La3Se4
Alex-ID
agm007944488
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
223.10
ų
Cell a
7.4184
Å
Cell b
7.4184
Å
Cell c
7.4184
Å
α angle
131.68
°
β angle
131.68
°
γ angle
70.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Se4
La
3.00 · 42.9%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-1.9579
eV/atom
Corrected total energy
-42.4502
eV
Raw total energy
-42.4502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_26_spg2

Decomposition

LaSe La2Se3

Computed at

2025-05-28 13:44:53

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: agm007944488).

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 agm007944488
data_agm007944488
_cell_length_a     7.41840
_cell_length_b     7.41840
_cell_length_c     7.41840
_cell_angle_alpha  131.67515
_cell_angle_beta   131.67515
_cell_angle_gamma  70.74258
_cell_volume       223.10368
_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 0.25000 0.75000 0.50000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.24945 0.24945 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.50000 1.00000
  Se4 Se 0.75055 0.75055 0.00000 1.00000
Get direct link