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La2Ce2Sb2C

Alexandria ALEX

Alex-ID: agm004542971 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Ce2Sb2C
Alex-ID
agm004542971
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
198.78
ų
Cell a
4.8460
Å
Cell b
4.8460
Å
Cell c
9.1319
Å
α angle
105.39
°
β angle
105.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce2Sb2C
La
2.00 · 28.6%
Ce
2.00 · 28.6%
Sb
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.8071
eV/atom
Corrected total energy
-44.8413
eV
Raw total energy
-44.8413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
10.5959
Total magnetisation
1.0397
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

LaCeSb La4Sb3 Ce3SbC Ce2C3

Computed at

2022-06-22 01:10:14.042387

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: agm004542971).

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 agm004542971
data_agm004542971
_cell_length_a     4.84596
_cell_length_b     4.84596
_cell_length_c     9.13194
_cell_angle_alpha  105.38658
_cell_angle_beta   105.38658
_cell_angle_gamma  90.00000
_cell_volume       198.77907
_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 0.16421 0.16421 0.32842 1.00000
  La2 La 0.83579 0.83579 0.67158 1.00000
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.36239 0.36239 0.72478 1.00000
  Sb2 Sb 0.63761 0.63761 0.27522 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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