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La6Sb3C

Alexandria ALEX

Alex-ID: agm003580397 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
La6Sb3C
Alex-ID
agm003580397
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
635.53
ų
Cell a
6.8229
Å
Cell b
8.5281
Å
Cell c
10.9228
Å
α angle
90.00
°
β angle
89.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Sb3C
La
12.00 · 60.0%
Sb
6.00 · 30.0%
C
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-0.7521
eV/atom
Corrected total energy
-117.3530
eV
Raw total energy
-117.3530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
20.9129
Total magnetisation
0.1352
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

La5Sb3 LaC

Computed at

2022-03-28 08:15:49.929713

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: agm003580397).

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 agm003580397
data_agm003580397
_cell_length_a     6.82293
_cell_length_b     8.52812
_cell_length_c     10.92282
_cell_angle_alpha  90.00000
_cell_angle_beta   89.43087
_cell_angle_gamma  90.00000
_cell_volume       635.53217
_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 0.67294 0.15726 0.94940 1.00000
  La2 La 0.62603 0.21710 0.55263 1.00000
  La3 La 0.62785 0.45727 0.27350 1.00000
  La4 La 0.37215 0.54273 0.72650 1.00000
  La5 La 0.37397 0.78290 0.44737 1.00000
  La6 La 0.32706 0.84274 0.05060 1.00000
  La7 La 0.17294 0.34274 0.44940 1.00000
  La8 La 0.12603 0.28290 0.05263 1.00000
  La9 La 0.12785 0.04273 0.77350 1.00000
  La10 La 0.87215 0.95727 0.22650 1.00000
  La11 La 0.87397 0.71710 0.94737 1.00000
  La12 La 0.82706 0.65726 0.55060 1.00000
  Sb1 Sb 0.57413 0.89113 0.74630 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  Sb3 Sb 0.42587 0.10887 0.25370 1.00000
  Sb4 Sb 0.07413 0.60887 0.24630 1.00000
  Sb5 Sb 0.00000 0.00000 0.50000 1.00000
  Sb6 Sb 0.92587 0.39113 0.75370 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  C2 C 0.00000 0.00000 0.00000 1.00000
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