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HEAS Data Platform · Materials Science Database

La12Ge3C5

Alexandria ALEX

Alex-ID: agm001817653 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
La12Ge3C5
Alex-ID
agm001817653
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,243.58
ų
Cell a
14.2841
Å
Cell b
14.2841
Å
Cell c
14.2841
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Ge3C5
Ge
12.00 · 15.0%
C
20.00 · 25.0%
La
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1401
eV/atom
Formation energy
-0.2452
eV/atom
Corrected total energy
-496.0226
eV
Raw total energy
-496.0226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
57.0814
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

La2C La4Ge3 LaC

Computed at

2021-07-26 13:56:41.263527

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: agm001817653).

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 agm001817653
data_agm001817653
_cell_length_a     14.28415
_cell_length_b     14.28415
_cell_length_c     14.28415
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2243.57652
_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
  Ge1 Ge 0.75000 0.37500 0.12500 1.00000
  Ge2 Ge 0.87500 0.75000 0.12500 1.00000
  Ge3 Ge 0.37500 0.75000 0.62500 1.00000
  Ge4 Ge 0.25000 0.12500 0.37500 1.00000
  Ge5 Ge 0.87500 0.12500 0.25000 1.00000
  Ge6 Ge 0.37500 0.62500 0.25000 1.00000
  Ge7 Ge 0.62500 0.37500 0.75000 1.00000
  Ge8 Ge 0.12500 0.87500 0.75000 1.00000
  Ge9 Ge 0.75000 0.87500 0.62500 1.00000
  Ge10 Ge 0.62500 0.25000 0.37500 1.00000
  Ge11 Ge 0.12500 0.25000 0.87500 1.00000
  Ge12 Ge 0.25000 0.62500 0.87500 1.00000
  C1 C 0.12500 0.37500 0.25000 1.00000
  C2 C 0.00000 0.50000 0.00000 1.00000
  C3 C 0.00000 0.00000 0.00000 1.00000
  C4 C 0.37500 0.25000 0.12500 1.00000
  C5 C 0.50000 0.00000 0.50000 1.00000
  C6 C 0.50000 0.50000 0.00000 1.00000
  C7 C 0.12500 0.75000 0.37500 1.00000
  C8 C 0.75000 0.12500 0.87500 1.00000
  C9 C 0.75000 0.62500 0.37500 1.00000
  C10 C 0.37500 0.12500 0.75000 1.00000
  C11 C 0.62500 0.87500 0.25000 1.00000
  C12 C 0.50000 0.50000 0.50000 1.00000
  C13 C 0.50000 0.00000 0.00000 1.00000
  C14 C 0.00000 0.00000 0.50000 1.00000
  C15 C 0.25000 0.37500 0.62500 1.00000
  C16 C 0.25000 0.87500 0.12500 1.00000
  C17 C 0.00000 0.50000 0.50000 1.00000
  C18 C 0.87500 0.25000 0.62500 1.00000
  C19 C 0.62500 0.75000 0.87500 1.00000
  C20 C 0.87500 0.62500 0.75000 1.00000
  La1 La 0.70610 0.11987 0.02563 1.00000
  La2 La 0.31952 0.52563 0.40576 1.00000
  La3 La 0.97437 0.38013 0.29390 1.00000
  La4 La 0.52563 0.20610 0.11987 1.00000
  La5 La 0.58624 0.70610 0.68048 1.00000
  La6 La 0.97437 0.59424 0.18048 1.00000
  La7 La 0.31952 0.79390 0.41376 1.00000
  La8 La 0.09424 0.91376 0.11987 1.00000
  La9 La 0.59424 0.97437 0.68048 1.00000
  La10 La 0.70610 0.58624 0.18048 1.00000
  La11 La 0.79390 0.47437 0.38013 1.00000
  La12 La 0.81952 0.90576 0.02563 1.00000
  La13 La 0.11987 0.70610 0.52563 1.00000
  La14 La 0.38013 0.40576 0.08624 1.00000
  La15 La 0.08624 0.90576 0.38013 1.00000
  La16 La 0.41376 0.11987 0.59424 1.00000
  La17 La 0.08624 0.18048 0.20610 1.00000
  La18 La 0.47437 0.68048 0.09424 1.00000
  La19 La 0.81952 0.91376 0.29390 1.00000
  La20 La 0.11987 0.41376 0.09424 1.00000
  La21 La 0.38013 0.97437 0.79390 1.00000
  La22 La 0.59424 0.61987 0.41376 1.00000
  La23 La 0.90576 0.81952 0.52563 1.00000
  La24 La 0.79390 0.31952 0.91376 1.00000
  La25 La 0.40576 0.38013 0.58624 1.00000
  La26 La 0.09424 0.18048 0.47437 1.00000
  La27 La 0.20610 0.68048 0.08624 1.00000
  La28 La 0.18048 0.08624 0.70610 1.00000
  La29 La 0.61987 0.02563 0.20610 1.00000
  La30 La 0.88013 0.58624 0.90576 1.00000
  La31 La 0.52563 0.31952 0.90576 1.00000
  La32 La 0.58624 0.88013 0.40576 1.00000
  La33 La 0.91376 0.81952 0.79390 1.00000
  La34 La 0.91376 0.09424 0.61987 1.00000
  La35 La 0.88013 0.29390 0.47437 1.00000
  La36 La 0.18048 0.09424 0.97437 1.00000
  La37 La 0.61987 0.59424 0.91376 1.00000
  La38 La 0.40576 0.02563 0.31952 1.00000
  La39 La 0.29390 0.41376 0.81952 1.00000
  La40 La 0.20610 0.52563 0.61987 1.00000
  La41 La 0.90576 0.08624 0.88013 1.00000
  La42 La 0.68048 0.20610 0.58624 1.00000
  La43 La 0.47437 0.79390 0.88013 1.00000
  La44 La 0.02563 0.40576 0.81952 1.00000
  La45 La 0.41376 0.29390 0.31952 1.00000
  La46 La 0.02563 0.61987 0.70610 1.00000
  La47 La 0.68048 0.47437 0.59424 1.00000
  La48 La 0.29390 0.88013 0.97437 1.00000
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