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CaMg14C

Alexandria ALEX

Alex-ID: agm005290989 · Space group: Amm2 (#38)

Basic Information

Formula
CaMg14C
Alex-ID
agm005290989
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
367.30
ų
Cell a
6.4198
Å
Cell b
6.4198
Å
Cell c
10.6762
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg14C
Ca
1.00 · 6.3%
Mg
14.00 · 87.5%
C
1.00 · 6.3%

Energy & Stability

Energy above hull
0.2147
eV/atom
Formation energy
0.1933
eV/atom
Corrected total energy
-30.4573
eV
Raw total energy
-30.4573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
7.7610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_6_spg38

Decomposition

C CaMg2 Mg

Computed at

2023-05-07 01:34:31.400663

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: agm005290989).

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 agm005290989
data_agm005290989
_cell_length_a     6.41983
_cell_length_b     6.41983
_cell_length_c     10.67624
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.41152
_cell_volume       367.29525
_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 0.79813 0.20187 0.50000 1.00000
  Mg1 Mg 0.83118 0.16882 0.00000 1.00000
  Mg2 Mg 0.32393 0.67607 0.00000 1.00000
  Mg3 Mg 0.30383 0.24514 0.50000 1.00000
  Mg4 Mg 0.32781 0.16544 0.00000 1.00000
  Mg5 Mg 0.75486 0.69617 0.50000 1.00000
  Mg6 Mg 0.83456 0.67219 0.00000 1.00000
  Mg7 Mg 0.16958 0.32123 0.24075 1.00000
  Mg8 Mg 0.16958 0.32123 0.75925 1.00000
  Mg9 Mg 0.67877 0.83042 0.24075 1.00000
  Mg10 Mg 0.67877 0.83042 0.75925 1.00000
  Mg11 Mg 0.66590 0.33410 0.23948 1.00000
  Mg12 Mg 0.66590 0.33410 0.76052 1.00000
  Mg13 Mg 0.21462 0.78538 0.35467 1.00000
  Mg14 Mg 0.21462 0.78538 0.64533 1.00000
  C1 C 0.36796 0.63204 0.50000 1.00000
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