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Ca5C

Alexandria ALEX

Alex-ID: agm005476637 · Space group: Cm (#8)

Basic Information

Formula
Ca5C
Alex-ID
agm005476637
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
195.93
ų
Cell a
6.8847
Å
Cell b
6.8847
Å
Cell c
8.1493
Å
α angle
83.17
°
β angle
83.17
°
γ angle
30.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5C
Ca
5.00 · 83.3%
C
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2469
eV/atom
Formation energy
0.2433
eV/atom
Corrected total energy
-17.7744
eV
Raw total energy
-17.7744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
6.6917
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

AB5_39_spg8

Decomposition

Ca2C3 Ca

Computed at

2023-03-19 07:39:32.749399

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: agm005476637).

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 agm005476637
data_agm005476637
_cell_length_a     6.88474
_cell_length_b     6.88474
_cell_length_c     8.14928
_cell_angle_alpha  83.16706
_cell_angle_beta   83.16706
_cell_angle_gamma  30.73935
_cell_volume       195.92847
_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 0.38145 0.38145 0.06096 1.00000
  Ca2 Ca 0.64370 0.64370 0.91067 1.00000
  Ca3 Ca 0.55586 0.55586 0.27557 1.00000
  Ca4 Ca 0.97284 0.97284 0.71386 1.00000
  Ca5 Ca 0.26032 0.26032 0.51111 1.00000
  C1 C 0.01917 0.01917 0.02782 1.00000
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