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Sr2Ca(H4O3)2

Alexandria ALEX

Alex-ID: agm005286992 · Space group: P1 (#1)

Basic Information

Formula
Sr2Ca(H4O3)2
Alex-ID
agm005286992
Elements
4
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
243.54
ų
Cell a
3.8707
Å
Cell b
7.4139
Å
Cell c
8.7603
Å
α angle
96.47
°
β angle
95.44
°
γ angle
100.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca(H4O3)2
Sr
2.00 · 11.8%
Ca
1.00 · 5.9%
H
8.00 · 47.1%
O
6.00 · 35.3%

Energy & Stability

Energy above hull
0.2128
eV/atom
Formation energy
-1.7236
eV/atom
Corrected total energy
-90.3489
eV
Raw total energy
-86.1352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2577
eV
DOS at Fermi level
2.1155
Total magnetisation
0.6345
μB

Additional Information

Prototype ID

AB2C6D8_31_spg1

Decomposition

CaH10 H4O Ca(HO)2 Sr(HO)2

Computed at

2023-05-07 11:34:02.235726

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: agm005286992).

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 agm005286992
data_agm005286992
_cell_length_a     3.87065
_cell_length_b     7.41391
_cell_length_c     8.76032
_cell_angle_alpha  96.47492
_cell_angle_beta   95.43509
_cell_angle_gamma  100.90494
_cell_volume       243.53666
_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
  Sr1 Sr 0.02863 0.19411 0.66374 1.00000
  Sr2 Sr 0.96924 0.80789 0.13086 1.00000
  Ca1 Ca 0.45705 0.53349 0.41311 1.00000
  H1 H 0.70691 0.85642 0.78776 1.00000
  H2 H 0.11534 0.84895 0.79059 1.00000
  H3 H 0.31284 0.15273 0.30705 1.00000
  H4 H 0.89911 0.16005 0.29548 1.00000
  H5 H 0.36696 0.88519 0.59624 1.00000
  H6 H 0.56007 0.13197 0.10325 1.00000
  H7 H 0.69891 0.52381 0.71525 1.00000
  H8 H 0.34299 0.48398 0.08617 1.00000
  O1 O 0.89969 0.80040 0.84157 1.00000
  O2 O 0.13655 0.21140 0.36564 1.00000
  O3 O 0.44526 0.96959 0.69537 1.00000
  O4 O 0.55684 0.05329 0.18698 1.00000
  O5 O 0.60032 0.41405 0.63893 1.00000
  O6 O 0.40331 0.59769 0.16123 1.00000
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