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La7CI12

Alexandria ALEX

Alex-ID: agm005777576 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La7CI12
Alex-ID
agm005777576
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
814.25
ų
Cell a
9.9827
Å
Cell b
9.9827
Å
Cell c
9.9827
Å
α angle
107.61
°
β angle
107.61
°
γ angle
107.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7CI12
La
7.00 · 35.0%
C
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-1.3122
eV/atom
Corrected total energy
-88.5611
eV
Raw total energy
-88.5611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8599
Total magnetisation
2.1370
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

La3CI5 LaI2 LaI

Computed at

2023-07-15 16:11:19.783623

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: agm005777576).

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 agm005777576
data_agm005777576
_cell_length_a     9.98266
_cell_length_b     9.98266
_cell_length_c     9.98266
_cell_angle_alpha  107.61248
_cell_angle_beta   107.61248
_cell_angle_gamma  107.61247
_cell_volume       814.24615
_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 0.96713 0.70572 0.89836 1.00000
  La2 La 0.29428 0.10164 0.03287 1.00000
  La3 La 0.10164 0.03287 0.29428 1.00000
  La4 La 0.50000 0.50000 0.50000 1.00000
  La5 La 0.89836 0.96713 0.70572 1.00000
  La6 La 0.70572 0.89836 0.96713 1.00000
  La7 La 0.03287 0.29428 0.10164 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92354 0.31515 0.77292 1.00000
  I2 I 0.68485 0.22708 0.07646 1.00000
  I3 I 0.47430 0.15075 0.39028 1.00000
  I4 I 0.84925 0.60972 0.52570 1.00000
  I5 I 0.22708 0.07646 0.68485 1.00000
  I6 I 0.60972 0.52570 0.84925 1.00000
  I7 I 0.39028 0.47430 0.15075 1.00000
  I8 I 0.77292 0.92354 0.31515 1.00000
  I9 I 0.15075 0.39028 0.47430 1.00000
  I10 I 0.52570 0.84925 0.60972 1.00000
  I11 I 0.31515 0.77292 0.92354 1.00000
  I12 I 0.07646 0.68485 0.22708 1.00000
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