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CsMgH5(SeO5)2

Alexandria ALEX

Alex-ID: agm006319600 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsMgH5(SeO5)2
Alex-ID
agm006319600
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
259.05
ų
Cell a
4.8957
Å
Cell b
6.1394
Å
Cell c
8.9970
Å
α angle
104.18
°
β angle
95.17
°
γ angle
95.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMgH5(SeO5)2
Cs
1.00 · 5.3%
Mg
1.00 · 5.3%
H
5.00 · 26.3%
Se
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-1.5960
eV/atom
Corrected total energy
-105.5374
eV
Raw total energy
-98.5145
eV

Electronic Structure

Indirect band gap
3.5366
eV
Direct band gap
3.5849
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D5E10_4_spg1

Decomposition

MgH2SeO5 CsHSeO4 H2O

Computed at

2024-04-22 08:15:14.794231

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: agm006319600).

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 agm006319600
data_agm006319600
_cell_length_a     4.89574
_cell_length_b     6.13941
_cell_length_c     8.99699
_cell_angle_alpha  104.17817
_cell_angle_beta   95.16929
_cell_angle_gamma  95.70163
_cell_volume       259.04589
_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
  Cs1 Cs 0.00042 0.00591 0.49649 1.00000
  Mg1 Mg 0.00276 0.00435 0.00382 1.00000
  H1 H 0.65888 0.27112 0.88075 1.00000
  H2 H 0.33860 0.72578 0.12998 1.00000
  H3 H 0.96803 0.33012 0.85003 1.00000
  H4 H 0.02299 0.66983 0.15251 1.00000
  H5 H 0.49885 0.52701 0.51482 1.00000
  Se1 Se 0.41572 0.68468 0.77422 1.00000
  Se2 Se 0.58275 0.31938 0.23258 1.00000
  O1 O 0.83529 0.21070 0.86999 1.00000
  O2 O 0.16003 0.78398 0.12870 1.00000
  O3 O 0.23340 0.90111 0.81635 1.00000
  O4 O 0.77131 0.10521 0.18531 1.00000
  O5 O 0.50344 0.69476 0.59178 1.00000
  O6 O 0.49351 0.31421 0.40950 1.00000
  O7 O 0.24650 0.43127 0.75596 1.00000
  O8 O 0.75091 0.57260 0.24315 1.00000
  O9 O 0.70163 0.72208 0.89588 1.00000
  O10 O 0.30498 0.27789 0.10220 1.00000
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