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HEAS Data Platform · Materials Science Database

Ca6Ga2C

Alexandria ALEX

Alex-ID: agm098010684 · Space group: P4/mmm (#123)

Basic Information

Formula
Ca6Ga2C
Alex-ID
agm098010684
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
258.35
ų
Cell a
5.0549
Å
Cell b
5.0549
Å
Cell c
10.1106
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Ga2C
Ca
6.00 · 66.7%
Ga
2.00 · 22.2%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1831
eV/atom
Formation energy
-0.0650
eV/atom
Corrected total energy
-27.8802
eV
Raw total energy
-27.8802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3180
Total magnetisation
1.7896
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Ca2C3 Ca28Ga11 Ca

Computed at

2025-04-06 18:56:06

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: agm098010684).

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 agm098010684
data_agm098010684
_cell_length_a     5.05493
_cell_length_b     5.05493
_cell_length_c     10.11055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.34839
_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 0.50000 0.73747 1.00000
  Ca2 Ca 0.50000 0.50000 0.26253 1.00000
  Ca3 Ca 0.50000 0.00000 0.50000 1.00000
  Ca4 Ca 0.50000 0.00000 0.00000 1.00000
  Ca5 Ca 0.00000 0.50000 0.50000 1.00000
  Ca6 Ca 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.78621 1.00000
  Ga2 Ga 0.00000 0.00000 0.21379 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
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