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Ca2C2Br

Alexandria ALEX

Alex-ID: agm002330751 · Space group: P-1 (#2)

Basic Information

Formula
Ca2C2Br
Alex-ID
agm002330751
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
211.27
ų
Cell a
4.1706
Å
Cell b
7.2338
Å
Cell c
7.5919
Å
α angle
100.27
°
β angle
109.29
°
γ angle
92.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2C2Br
Ca
4.00 · 40.0%
C
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6608
eV/atom
Corrected total energy
-54.8571
eV
Raw total energy
-54.8571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
2.2630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_127_spg15

Decomposition

Ca2C2Br

Computed at

2019-02-10 07:58:15

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: agm002330751).

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 agm002330751
data_agm002330751
_cell_length_a     4.17063
_cell_length_b     7.23381
_cell_length_c     7.59189
_cell_angle_alpha  100.26528
_cell_angle_beta   109.29131
_cell_angle_gamma  92.82957
_cell_volume       211.27339
_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 0.54150 0.88823 0.71325 1.00000
  Ca2 Ca 0.16283 0.34662 0.67365 1.00000
  Ca3 Ca 0.45850 0.11176 0.28675 1.00000
  Ca4 Ca 0.83717 0.65338 0.32635 1.00000
  C1 C 0.40638 0.56820 0.50028 1.00000
  C2 C 0.92412 0.98058 0.55832 1.00000
  C3 C 0.59362 0.43179 0.49972 1.00000
  C4 C 0.07588 0.01941 0.44168 1.00000
  Br1 Br 0.75862 0.26330 0.00830 1.00000
  Br2 Br 0.24138 0.73669 0.99170 1.00000
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