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CaH6C

Alexandria ALEX

Alex-ID: agm079336929 · Space group: P1 (#1)

Basic Information

Formula
CaH6C
Alex-ID
agm079336929
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
100.08
ų
Cell a
3.7123
Å
Cell b
8.4397
Å
Cell c
3.7042
Å
α angle
89.58
°
β angle
60.08
°
γ angle
94.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaH6C
Ca
1.00 · 12.5%
H
6.00 · 75.0%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
-0.4014
eV/atom
Corrected total energy
-33.8759
eV
Raw total energy
-33.8759
eV

Electronic Structure

Indirect band gap
3.1706
eV
Direct band gap
3.5625
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_274_spg12

Decomposition

H4C CaH2

Computed at

2025-06-27 10:07:15

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: agm079336929).

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 agm079336929
data_agm079336929
_cell_length_a     3.71226
_cell_length_b     8.43966
_cell_length_c     3.70422
_cell_angle_alpha  89.58464
_cell_angle_beta   60.08019
_cell_angle_gamma  94.78580
_cell_volume       100.07540
_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 0.63045 0.34421 0.73923 1.00000
  H1 H 0.60090 0.73823 0.01448 1.00000
  H2 H 0.94311 0.82808 0.50132 1.00000
  H3 H 0.73934 0.94852 0.94335 1.00000
  H4 H 0.32411 0.44698 0.39092 1.00000
  H5 H 0.40350 0.85917 0.76675 1.00000
  H6 H 0.93690 0.24127 0.08805 1.00000
  C1 C 0.67170 0.84353 0.80592 1.00000
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