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Ca7H12O

Alexandria ALEX

Alex-ID: agm005773850 · Space group: R-3 (#148)

Basic Information

Formula
Ca7H12O
Alex-ID
agm005773850
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
275.00
ų
Cell a
9.1467
Å
Cell b
6.6342
Å
Cell c
6.6342
Å
α angle
100.56
°
β angle
117.36
°
γ angle
117.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca7H12O
Ca
7.00 · 35.0%
H
12.00 · 60.0%
O
1.00 · 5.0%

Energy & Stability

Energy above hull
0.1369
eV/atom
Formation energy
-0.7853
eV/atom
Corrected total energy
-73.5550
eV
Raw total energy
-72.8528
eV

Electronic Structure

Indirect band gap
2.7584
eV
Direct band gap
2.8104
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_46_spg148

Decomposition

CaH2 CaO

Computed at

2023-07-09 20:34:56.250695

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: agm005773850).

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 agm005773850
data_agm005773850
_cell_length_a     9.14667
_cell_length_b     6.63422
_cell_length_c     6.63422
_cell_angle_alpha  100.55568
_cell_angle_beta   117.35937
_cell_angle_gamma  117.35953
_cell_volume       275.00290
_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 0.18449 0.85894 0.24933 1.00000
  Ca2 Ca 0.06484 0.24933 0.39038 1.00000
  Ca3 Ca 0.67446 0.60961 0.85894 1.00000
  Ca4 Ca 0.50000 0.00000 0.00000 1.00000
  Ca5 Ca 0.32554 0.39039 0.14106 1.00000
  Ca6 Ca 0.93516 0.75067 0.60962 1.00000
  Ca7 Ca 0.81551 0.14106 0.75067 1.00000
  H1 H 0.13285 0.48634 0.17052 1.00000
  H2 H 0.03767 0.17052 0.68419 1.00000
  H3 H 0.61459 0.78009 0.11924 1.00000
  H4 H 0.50465 0.11924 0.33915 1.00000
  H5 H 0.35349 0.31581 0.48634 1.00000
  H6 H 0.16550 0.66085 0.78009 1.00000
  H7 H 0.83450 0.33915 0.21991 1.00000
  H8 H 0.64651 0.68419 0.51366 1.00000
  H9 H 0.49535 0.88076 0.66085 1.00000
  H10 H 0.38541 0.21991 0.88076 1.00000
  H11 H 0.96233 0.82948 0.31581 1.00000
  H12 H 0.86715 0.51366 0.82948 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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