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CsMnH5(SeO5)2

Alexandria ALEX

Alex-ID: agm006319672 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsMnH5(SeO5)2
Alex-ID
agm006319672
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
269.51
ų
Cell a
4.9731
Å
Cell b
6.2343
Å
Cell c
9.0861
Å
α angle
104.07
°
β angle
94.83
°
γ angle
96.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMnH5(SeO5)2
Cs
1.00 · 5.3%
Mn
1.00 · 5.3%
H
5.00 · 26.3%
Se
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.4807
eV/atom
Corrected total energy
-110.9203
eV
Raw total energy
-102.2166
eV

Electronic Structure

Indirect band gap
2.6025
eV
Direct band gap
2.7623
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D5E10_4_spg1

Decomposition

MnH2SeO5 CsHSeO4 H2O

Computed at

2024-04-22 07:55:54.692410

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: agm006319672).

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 agm006319672
data_agm006319672
_cell_length_a     4.97306
_cell_length_b     6.23434
_cell_length_c     9.08605
_cell_angle_alpha  104.06574
_cell_angle_beta   94.83376
_cell_angle_gamma  96.72273
_cell_volume       269.51247
_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 0.00157 0.00601 0.49714 1.00000
  Mn1 Mn 0.00608 0.00598 0.00484 1.00000
  H1 H 0.66422 0.28419 0.88921 1.00000
  H2 H 0.32747 0.70465 0.12146 1.00000
  H3 H 0.96206 0.33600 0.84424 1.00000
  H4 H 0.02232 0.66591 0.15989 1.00000
  H5 H 0.49762 0.52863 0.51498 1.00000
  Se1 Se 0.40716 0.68245 0.76894 1.00000
  Se2 Se 0.59343 0.32200 0.23742 1.00000
  O1 O 0.83051 0.21934 0.86714 1.00000
  O2 O 0.16130 0.77366 0.13161 1.00000
  O3 O 0.23217 0.89720 0.80817 1.00000
  O4 O 0.77727 0.11073 0.19447 1.00000
  O5 O 0.50711 0.69294 0.59032 1.00000
  O6 O 0.48607 0.31505 0.40829 1.00000
  O7 O 0.22736 0.43438 0.74721 1.00000
  O8 O 0.77193 0.57128 0.25433 1.00000
  O9 O 0.68228 0.71697 0.89421 1.00000
  O10 O 0.33207 0.28464 0.10014 1.00000
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