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CsBa2C2

Alexandria ALEX

Alex-ID: agm002964016 · Space group: P4/mbm (#127)

Basic Information

Formula
CsBa2C2
Alex-ID
agm002964016
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
269.08
ų
Cell a
8.7161
Å
Cell b
8.7161
Å
Cell c
3.5419
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBa2C2
Cs
2.00 · 20.0%
C
4.00 · 40.0%
Ba
4.00 · 40.0%

Energy & Stability

Energy above hull
1.3826
eV/atom
Formation energy
1.3483
eV/atom
Corrected total energy
-32.8168
eV
Raw total energy
-32.8168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
6.5669
Total magnetisation
3.4439
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

BaC6 Cs Ba

Computed at

2016-12-06 17:02:05

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: agm002964016).

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 agm002964016
data_agm002964016
_cell_length_a     8.71610
_cell_length_b     8.71610
_cell_length_c     3.54190
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.07967
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.50000 0.00000 1.00000
  C1 C 0.16050 0.66050 0.50000 1.00000
  C2 C 0.66050 0.83950 0.50000 1.00000
  C3 C 0.83950 0.33950 0.50000 1.00000
  C4 C 0.33950 0.16050 0.50000 1.00000
  Ba1 Ba 0.36219 0.86219 0.00000 1.00000
  Ba2 Ba 0.86219 0.63781 0.00000 1.00000
  Ba3 Ba 0.63781 0.13781 0.00000 1.00000
  Ba4 Ba 0.13781 0.36219 0.00000 1.00000
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