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Ca2C

Alexandria ALEX

Alex-ID: agm005478159 · Space group: P6_3mc (#186)

Basic Information

Formula
Ca2C
Alex-ID
agm005478159
Elements
2
Sites
6
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
158.27
ų
Cell a
3.9342
Å
Cell b
3.9342
Å
Cell c
11.8227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2C
Ca
4.00 · 66.7%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3644
eV/atom
Formation energy
0.3572
eV/atom
Corrected total energy
-24.3130
eV
Raw total energy
-24.3130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.0441
Total magnetisation
0.3322
μB

Additional Information

Prototype ID

AB2_109_spg186

Decomposition

Ca2C3 Ca

Computed at

2023-03-19 07:37:39.741516

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: agm005478159).

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 agm005478159
data_agm005478159
_cell_length_a     3.93423
_cell_length_b     3.93423
_cell_length_c     11.82270
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.12965
_cell_volume       158.26943
_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 0.50360 0.49640 0.21032 1.00000
  Ca2 Ca 0.49640 0.50360 0.71032 1.00000
  Ca3 Ca 0.83023 0.16977 0.51181 1.00000
  Ca4 Ca 0.16977 0.83023 0.01181 1.00000
  C1 C 0.83675 0.16325 0.11120 1.00000
  C2 C 0.16325 0.83675 0.61120 1.00000
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