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La3Ce2NdSb6

Alexandria ALEX

Alex-ID: agm034106019 · Space group: C2/m (#12)

Basic Information

Formula
La3Ce2NdSb6
Alex-ID
agm034106019
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.91
ų
Cell a
10.2158
Å
Cell b
10.2158
Å
Cell c
9.1448
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce2NdSb6
La
3.00 · 25.0%
Ce
2.00 · 16.7%
Nd
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-1.1855
eV/atom
Corrected total energy
-70.3825
eV
Raw total energy
-70.3824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
13.0879
Total magnetisation
1.5188
μB

Additional Information

Prototype ID

AB2C3D6_498_spg12

Decomposition

CeNdSb2 La4CeSb5 CeSb

Computed at

2024-11-29 18:59:30.135023

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: agm034106019).

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 agm034106019
data_agm034106019
_cell_length_a     10.21580
_cell_length_b     10.21580
_cell_length_c     9.14478
_cell_angle_alpha  77.06166
_cell_angle_beta   102.93834
_cell_angle_gamma  154.15573
_cell_volume       404.91020
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.83491 0.16509 0.66777 1.00000
  La3 La 0.16509 0.83491 0.33223 1.00000
  Ce1 Ce 0.16728 0.83272 0.83393 1.00000
  Ce2 Ce 0.83272 0.16728 0.16607 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.33290 0.66710 0.92185 1.00000
  Sb2 Sb 0.33266 0.66734 0.41083 1.00000
  Sb3 Sb 0.66710 0.33290 0.07815 1.00000
  Sb4 Sb 0.99720 0.00280 0.24525 1.00000
  Sb5 Sb 0.00280 0.99720 0.75475 1.00000
  Sb6 Sb 0.66734 0.33266 0.58917 1.00000
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