Navigation

HEAS Data Platform · Materials Science Database

LaNdSe2

Alexandria ALEX

Alex-ID: agm030377922 · Space group: Fd-3m (#227)

Basic Information

Formula
LaNdSe2
Alex-ID
agm030377922
Elements
3
Sites
16
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
441.18
ų
Cell a
8.5450
Å
Cell b
8.5450
Å
Cell c
8.5450
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdSe2
La
4.00 · 25.0%
Nd
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-1.9176
eV/atom
Corrected total energy
-97.4058
eV
Raw total energy
-97.4058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_112_spg227

Decomposition

La4NdSe5 La2Nd3Se5

Computed at

2024-12-20 12:07:51

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: agm030377922).

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 agm030377922
data_agm030377922
_cell_length_a     8.54500
_cell_length_b     8.54500
_cell_length_c     8.54500
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       441.18485
_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 0.12500 0.12500 1.00000
  La2 La 0.62500 0.12500 0.12500 1.00000
  La3 La 0.12500 0.62500 0.12500 1.00000
  La4 La 0.12500 0.12500 0.62500 1.00000
  Nd1 Nd 0.62500 0.12500 0.62500 1.00000
  Nd2 Nd 0.62500 0.62500 0.12500 1.00000
  Nd3 Nd 0.62500 0.62500 0.62500 1.00000
  Nd4 Nd 0.12500 0.62500 0.62500 1.00000
  Se1 Se 0.37651 0.37651 0.37651 1.00000
  Se2 Se 0.87047 0.37651 0.37651 1.00000
  Se3 Se 0.37953 0.87349 0.87349 1.00000
  Se4 Se 0.87349 0.87349 0.87349 1.00000
  Se5 Se 0.37651 0.37651 0.87047 1.00000
  Se6 Se 0.37651 0.87047 0.37651 1.00000
  Se7 Se 0.87349 0.37953 0.87349 1.00000
  Se8 Se 0.87349 0.87349 0.37953 1.00000
Get direct link