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Ca3C

Alexandria ALEX

Alex-ID: agm005497573 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ca3C
Alex-ID
agm005497573
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
262.81
ų
Cell a
9.2564
Å
Cell b
9.2564
Å
Cell c
3.5418
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

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

Energy & Stability

Energy above hull
0.3978
eV/atom
Formation energy
0.3923
eV/atom
Corrected total energy
-27.3214
eV
Raw total energy
-27.3214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.3735
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB3_1235_spg176

Decomposition

Ca2C3 Ca

Computed at

2023-03-18 16:18:36.008155

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: agm005497573).

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 agm005497573
data_agm005497573
_cell_length_a     9.25637
_cell_length_b     9.25637
_cell_length_c     3.54179
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       262.80529
_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 0.77895 0.55791 0.25000 1.00000
  Ca2 Ca 0.44209 0.22105 0.25000 1.00000
  Ca3 Ca 0.77895 0.22105 0.25000 1.00000
  Ca4 Ca 0.22105 0.44209 0.75000 1.00000
  Ca5 Ca 0.55791 0.77895 0.75000 1.00000
  Ca6 Ca 0.22105 0.77895 0.75000 1.00000
  C1 C 0.33333 0.66667 0.25000 1.00000
  C2 C 0.66667 0.33333 0.75000 1.00000
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