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CaH7C2

Alexandria ALEX

Alex-ID: agm006201488 · Space group: P1 (#1)

Basic Information

Formula
CaH7C2
Alex-ID
agm006201488
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
151.33
ų
Cell a
8.8810
Å
Cell b
8.2195
Å
Cell c
7.5391
Å
α angle
142.82
°
β angle
27.08
°
γ angle
135.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaH7C2
H
7.00 · 70.0%
C
2.00 · 20.0%
Ca
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2201
eV/atom
Formation energy
-0.2118
eV/atom
Corrected total energy
-45.2457
eV
Raw total energy
-45.2457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1010_spg1

Decomposition

C H4C CaH2

Computed at

2023-10-25 21:39:45

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: agm006201488).

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 agm006201488
data_agm006201488
_cell_length_a     8.88100
_cell_length_b     8.21951
_cell_length_c     7.53909
_cell_angle_alpha  142.81880
_cell_angle_beta   27.07907
_cell_angle_gamma  135.87950
_cell_volume       151.32834
_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
  H1 H 0.95044 0.85113 0.24730 1.00000
  H2 H 0.17190 0.72485 0.39742 1.00000
  H3 H 0.77733 0.74209 0.70561 1.00000
  H4 H 0.00044 0.19562 0.42370 1.00000
  H5 H 0.28169 0.94645 0.83539 1.00000
  H6 H 0.29335 0.05656 0.14474 1.00000
  H7 H 0.77541 0.68477 0.89665 1.00000
  C1 C 0.13035 0.01228 0.16361 1.00000
  C2 C 0.90984 0.65293 0.60265 1.00000
  Ca1 Ca 0.94163 0.19073 0.05109 1.00000
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