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Ca8Mg6C

Alexandria ALEX

Alex-ID: agm072531746 · Space group: R-3 (#148)

Basic Information

Formula
Ca8Mg6C
Alex-ID
agm072531746
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
460.34
ų
Cell a
8.0713
Å
Cell b
8.0713
Å
Cell c
8.0713
Å
α angle
71.71
°
β angle
71.71
°
γ angle
71.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Mg6C
Ca
8.00 · 53.3%
Mg
6.00 · 40.0%
C
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
0.0073
eV/atom
Corrected total energy
-34.6986
eV
Raw total energy
-34.6986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_179_spg148

Decomposition

Ca2C3 Ca CaMg2

Computed at

2024-10-05 13:40:39.416144

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: agm072531746).

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 agm072531746
data_agm072531746
_cell_length_a     8.07134
_cell_length_b     8.07134
_cell_length_c     8.07134
_cell_angle_alpha  71.71409
_cell_angle_beta   71.71409
_cell_angle_gamma  71.71409
_cell_volume       460.33766
_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
  Ca1 Ca 0.72811 0.72811 0.72811 1.00000
  Ca2 Ca 0.27189 0.27189 0.27189 1.00000
  Ca3 Ca 0.11763 0.69146 0.95151 1.00000
  Ca4 Ca 0.69146 0.95151 0.11763 1.00000
  Ca5 Ca 0.95151 0.11763 0.69146 1.00000
  Ca6 Ca 0.88237 0.30854 0.04849 1.00000
  Ca7 Ca 0.30854 0.04849 0.88237 1.00000
  Ca8 Ca 0.04849 0.88237 0.30854 1.00000
  Mg1 Mg 0.80948 0.51529 0.39505 1.00000
  Mg2 Mg 0.51529 0.39505 0.80948 1.00000
  Mg3 Mg 0.39505 0.80948 0.51529 1.00000
  Mg4 Mg 0.19052 0.48471 0.60495 1.00000
  Mg5 Mg 0.48471 0.60495 0.19052 1.00000
  Mg6 Mg 0.60495 0.19052 0.48471 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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