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LaCe(NdSe2)2

Alexandria ALEX

Alex-ID: agm033161204 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LaCe(NdSe2)2
Alex-ID
agm033161204
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
216.57
ų
Cell a
7.3801
Å
Cell b
4.2289
Å
Cell c
7.3510
Å
α angle
90.00
°
β angle
109.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe(NdSe2)2
La
1.00 · 12.5%
Ce
1.00 · 12.5%
Nd
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.8734
eV/atom
Corrected total energy
-49.3560
eV
Raw total energy
-49.3560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.3080
Total magnetisation
1.0239
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

CeNdSe2 La4NdSe5 La2Nd3Se5

Computed at

2025-01-07 00:07:29

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: agm033161204).

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 agm033161204
data_agm033161204
_cell_length_a     7.38008
_cell_length_b     4.22889
_cell_length_c     7.35102
_cell_angle_alpha  90.00000
_cell_angle_beta   109.26716
_cell_angle_gamma  90.00000
_cell_volume       216.57208
_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 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.74690 0.00000 0.75008 1.00000
  Se2 Se 0.25310 0.00000 0.24992 1.00000
  Se3 Se 0.25412 0.50000 0.75240 1.00000
  Se4 Se 0.74588 0.50000 0.24760 1.00000
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