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La2Ce3NdSe6

Alexandria ALEX

Alex-ID: agm034140570 · Space group: C2/m (#12)

Basic Information

Formula
La2Ce3NdSe6
Alex-ID
agm034140570
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.00
ų
Cell a
9.4950
Å
Cell b
9.4950
Å
Cell c
8.5123
Å
α angle
77.18
°
β angle
102.82
°
γ angle
154.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce3NdSe6
La
2.00 · 16.7%
Ce
3.00 · 25.0%
Nd
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.8808
eV/atom
Corrected total energy
-75.9426
eV
Raw total energy
-75.9426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
20.6342
Total magnetisation
2.8902
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Ce4NdSe5 La3CeSe4 La4NdSe5

Computed at

2024-12-12 01:44:50

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: agm034140570).

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 agm034140570
data_agm034140570
_cell_length_a     9.49503
_cell_length_b     9.49503
_cell_length_c     8.51226
_cell_angle_alpha  77.17553
_cell_angle_beta   102.82447
_cell_angle_gamma  154.22002
_cell_volume       324.99904
_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 0.16548 0.83452 0.83258 1.00000
  La2 La 0.83452 0.16548 0.16742 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.83257 0.16743 0.66405 1.00000
  Ce3 Ce 0.16743 0.83257 0.33595 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.66592 0.33408 0.08867 1.00000
  Se2 Se 0.33374 0.66626 0.42040 1.00000
  Se3 Se 0.33408 0.66592 0.91133 1.00000
  Se4 Se 0.00239 0.99761 0.25228 1.00000
  Se5 Se 0.99761 0.00239 0.74772 1.00000
  Se6 Se 0.66626 0.33374 0.57960 1.00000
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