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La6Mg23C

Alexandria ALEX

Alex-ID: agm005244137 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
La6Mg23C
Alex-ID
agm005244137
Elements
3
Sites
30
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
769.30
ų
Cell a
10.2850
Å
Cell b
10.2850
Å
Cell c
10.2850
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Mg23C
La
6.00 · 20.0%
Mg
23.00 · 76.7%
C
1.00 · 3.3%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.1178
eV/atom
Corrected total energy
-78.9987
eV
Raw total energy
-78.9987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
23.6492
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB6C23_0_spg225

Decomposition

La2Mg17 LaC2 LaMg3

Computed at

2022-12-13 02:30:28.836978

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: agm005244137).

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 agm005244137
data_agm005244137
_cell_length_a     10.28497
_cell_length_b     10.28497
_cell_length_c     10.28497
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       769.29761
_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 0.81668 0.81668 0.18332 1.00000
  La2 La 0.18332 0.81668 0.18332 1.00000
  La3 La 0.81668 0.18332 0.18332 1.00000
  La4 La 0.18332 0.18332 0.81668 1.00000
  La5 La 0.81668 0.18332 0.81668 1.00000
  La6 La 0.18332 0.81668 0.81668 1.00000
  Mg1 Mg 0.82769 0.82769 0.51692 1.00000
  Mg2 Mg 0.82769 0.51692 0.82769 1.00000
  Mg3 Mg 0.51692 0.82769 0.82769 1.00000
  Mg4 Mg 0.82769 0.82769 0.82769 1.00000
  Mg5 Mg 0.17231 0.17231 0.48308 1.00000
  Mg6 Mg 0.17231 0.48308 0.17231 1.00000
  Mg7 Mg 0.48308 0.17231 0.17231 1.00000
  Mg8 Mg 0.17231 0.17231 0.17231 1.00000
  Mg9 Mg 0.62066 0.62066 0.13803 1.00000
  Mg10 Mg 0.62066 0.13803 0.62066 1.00000
  Mg11 Mg 0.13803 0.62066 0.62066 1.00000
  Mg12 Mg 0.62066 0.62066 0.62066 1.00000
  Mg13 Mg 0.37934 0.37934 0.86197 1.00000
  Mg14 Mg 0.37934 0.86197 0.37934 1.00000
  Mg15 Mg 0.86197 0.37934 0.37934 1.00000
  Mg16 Mg 0.37934 0.37934 0.37934 1.00000
  Mg17 Mg 0.00000 0.00000 0.50000 1.00000
  Mg18 Mg 0.50000 0.00000 0.50000 1.00000
  Mg19 Mg 0.00000 0.50000 0.50000 1.00000
  Mg20 Mg 0.50000 0.50000 0.00000 1.00000
  Mg21 Mg 0.00000 0.50000 0.00000 1.00000
  Mg22 Mg 0.50000 0.00000 0.00000 1.00000
  Mg23 Mg 0.50000 0.50000 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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