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Ca3C

Alexandria ALEX

Alex-ID: agm005490067 · Space group: Pmmn (#59)

Basic Information

Formula
Ca3C
Alex-ID
agm005490067
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
234.30
ų
Cell a
3.5300
Å
Cell b
7.0331
Å
Cell c
9.4373
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3C
Ca
6.00 · 75.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2830
eV/atom
Formation energy
0.2776
eV/atom
Corrected total energy
-28.2395
eV
Raw total energy
-28.2395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
3.7801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_56_spg59

Decomposition

Ca2C3 Ca

Computed at

2023-03-18 16:20:08.146638

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: agm005490067).

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 agm005490067
data_agm005490067
_cell_length_a     3.52998
_cell_length_b     7.03310
_cell_length_c     9.43729
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.29667
_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 0.50000 0.00000 0.51268 1.00000
  Ca2 Ca 0.00000 0.50000 0.48732 1.00000
  Ca3 Ca 0.00000 0.71923 0.19265 1.00000
  Ca4 Ca 0.00000 0.28077 0.19265 1.00000
  Ca5 Ca 0.50000 0.21923 0.80735 1.00000
  Ca6 Ca 0.50000 0.78077 0.80735 1.00000
  C1 C 0.00000 0.00000 0.70199 1.00000
  C2 C 0.50000 0.50000 0.29801 1.00000
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