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LaCe2(NdSb2)3

Alexandria ALEX

Alex-ID: agm044795874 · Space group: C2/m (#12)

Basic Information

Formula
LaCe2(NdSb2)3
Alex-ID
agm044795874
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.67
ų
Cell a
7.8553
Å
Cell b
7.8553
Å
Cell c
7.8532
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2(NdSb2)3
La
1.00 · 8.3%
Ce
2.00 · 16.7%
Nd
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-1.1575
eV/atom
Corrected total energy
-69.7370
eV
Raw total energy
-69.7370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
13.1368
Total magnetisation
1.4987
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

CeNdSb2 La4CeSb5 CeNd2Sb3

Computed at

2025-01-03 10:15:12

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: agm044795874).

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 agm044795874
data_agm044795874
_cell_length_a     7.85528
_cell_length_b     7.85528
_cell_length_c     7.85319
_cell_angle_alpha  80.39991
_cell_angle_beta   99.60009
_cell_angle_gamma  60.00750
_cell_volume       395.66625
_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 0.00000 1.00000
  Ce1 Ce 0.33289 0.33289 0.00000 1.00000
  Ce2 Ce 0.66711 0.66711 0.00000 1.00000
  Nd1 Nd 0.16520 0.16520 0.50000 1.00000
  Nd2 Nd 0.83480 0.83480 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.42124 0.91671 0.24943 1.00000
  Sb2 Sb 0.25528 0.74472 0.75138 1.00000
  Sb3 Sb 0.57876 0.08329 0.75057 1.00000
  Sb4 Sb 0.08329 0.57876 0.24943 1.00000
  Sb5 Sb 0.74472 0.25528 0.24862 1.00000
  Sb6 Sb 0.91671 0.42124 0.75057 1.00000
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