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Ca2(H3O)3

Alexandria ALEX

Alex-ID: agm006191012 · Space group: P1 (#1)

Basic Information

Formula
Ca2(H3O)3
Alex-ID
agm006191012
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
174.23
ų
Cell a
16.4890
Å
Cell b
8.7301
Å
Cell c
4.6141
Å
α angle
78.49
°
β angle
89.81
°
γ angle
160.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2(H3O)3
Ca
2.00 · 14.3%
O
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1360
eV/atom
Formation energy
-1.1517
eV/atom
Corrected total energy
-64.1598
eV
Raw total energy
-62.0530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_974_spg1

Decomposition

H4O CaH10 Ca(HO)2

Computed at

2024-02-02 08:53:55

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: agm006191012).

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 agm006191012
data_agm006191012
_cell_length_a     16.48895
_cell_length_b     8.73011
_cell_length_c     4.61411
_cell_angle_alpha  78.48640
_cell_angle_beta   89.80646
_cell_angle_gamma  160.63613
_cell_volume       174.23397
_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 0.29582 0.69368 0.78394 1.00000
  Ca2 Ca 0.64403 0.11841 0.16359 1.00000
  O1 O 0.41721 0.95066 0.18641 1.00000
  O2 O 0.11632 0.13554 0.71652 1.00000
  O3 O 0.67574 0.20796 0.62288 1.00000
  H1 H 0.88569 0.63336 0.48180 1.00000
  H2 H 0.69753 0.86097 0.54202 1.00000
  H3 H 0.54975 0.28954 0.05214 1.00000
  H4 H 0.11460 0.79642 0.84328 1.00000
  H5 H 0.64773 0.84820 0.60347 1.00000
  H6 H 0.40619 0.38467 0.21565 1.00000
  H7 H 0.02076 0.03648 0.62794 1.00000
  H8 H 0.03262 0.56668 0.94721 1.00000
  H9 H 0.49603 0.47744 0.21315 1.00000
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