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Sr2CuH2(SeO3)4

Alexandria ALEX

Alex-ID: agm005258930 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Sr2CuH2(SeO3)4
Alex-ID
agm005258930
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
313.94
ų
Cell a
5.3681
Å
Cell b
7.1232
Å
Cell c
9.2582
Å
α angle
66.95
°
β angle
75.58
°
γ angle
79.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CuH2(SeO3)4
Sr
2.00 · 9.5%
Cu
1.00 · 4.8%
H
2.00 · 9.5%
Se
4.00 · 19.0%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.7450
eV/atom
Corrected total energy
-124.1250
eV
Raw total energy
-115.6975
eV

Electronic Structure

Indirect band gap
0.4684
eV
Direct band gap
0.9572
eV
DOS at Fermi level
0.0864
Total magnetisation
1.0104
μB

Additional Information

Prototype ID

AB2C2D4E12_37_spg2

Decomposition

SrCu(SeO3)2 SrSe2O5 H2O

Computed at

2023-05-08 16:00:08.313124

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: agm005258930).

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 agm005258930
data_agm005258930
_cell_length_a     5.36814
_cell_length_b     7.12316
_cell_length_c     9.25825
_cell_angle_alpha  66.94604
_cell_angle_beta   75.58073
_cell_angle_gamma  79.30754
_cell_volume       313.94141
_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 0.17046 0.19195 0.55907 1.00000
  Sr2 Sr 0.82954 0.80805 0.44093 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.63532 0.40497 0.75659 1.00000
  H2 H 0.36468 0.59503 0.24341 1.00000
  Se1 Se 0.19988 0.54825 0.77551 1.00000
  Se2 Se 0.80012 0.45175 0.22449 1.00000
  Se3 Se 0.60354 0.96737 0.81473 1.00000
  Se4 Se 0.39646 0.03263 0.18527 1.00000
  O1 O 0.12791 0.79709 0.75392 1.00000
  O2 O 0.87209 0.20291 0.24608 1.00000
  O3 O 0.55783 0.55048 0.71912 1.00000
  O4 O 0.44217 0.44952 0.28088 1.00000
  O5 O 0.12924 0.53141 0.61242 1.00000
  O6 O 0.87076 0.46859 0.38758 1.00000
  O7 O 0.65840 0.03867 0.61191 1.00000
  O8 O 0.34160 0.96133 0.38809 1.00000
  O9 O 0.30328 0.11247 0.84024 1.00000
  O10 O 0.69672 0.88753 0.15976 1.00000
  O11 O 0.79620 0.13567 0.82701 1.00000
  O12 O 0.20380 0.86433 0.17299 1.00000
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