Navigation

HEAS Data Platform · Materials Science Database

LiCa(NdSe2)2

Alexandria ALEX

Alex-ID: agm004778044 · Space group: P2/m (#10)

Basic Information

Formula
LiCa(NdSe2)2
Alex-ID
agm004778044
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
206.81
ų
Cell a
4.1898
Å
Cell b
7.2498
Å
Cell c
7.2204
Å
α angle
70.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa(NdSe2)2
Li
1.00 · 12.5%
Ca
1.00 · 12.5%
Nd
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-1.7877
eV/atom
Corrected total energy
-41.7249
eV
Raw total energy
-41.7249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

LiNd3Se4 Nd2Se3 Li2Se CaSe

Computed at

2022-07-16 22:10:30.502898

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: agm004778044).

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 agm004778044
data_agm004778044
_cell_length_a     4.18983
_cell_length_b     7.24985
_cell_length_c     7.22042
_cell_angle_alpha  70.55466
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       206.81460
_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 0.00000 0.49999 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 1.00000 1.00000
  Nd1 Nd 0.00000 0.00000 1.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.74229 0.74798 1.00000
  Se2 Se 1.00000 0.25771 0.25202 1.00000
  Se3 Se 0.50000 0.74204 0.25574 1.00000
  Se4 Se 0.50000 0.25796 0.74426 1.00000
Get direct link