Navigation

HEAS Data Platform · Materials Science Database

MnHSeO4

Alexandria ALEX

Alex-ID: agm005233642 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
MnHSeO4
Alex-ID
agm005233642
Elements
4
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
190.12
ų
Cell a
5.5578
Å
Cell b
5.5578
Å
Cell c
6.8464
Å
α angle
74.68
°
β angle
74.68
°
γ angle
99.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnHSeO4
Mn
2.00 · 14.3%
H
2.00 · 14.3%
Se
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.5175
eV/atom
Formation energy
-1.0415
eV/atom
Corrected total energy
-86.0464
eV
Raw total energy
-77.0664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1134
eV
DOS at Fermi level
2.0606
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD4_71_spg2

Decomposition

Mn3Se3O10 MnH2SeO5 H2O

Computed at

2023-05-06 15:33:58.164215

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: agm005233642).

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 agm005233642
data_agm005233642
_cell_length_a     5.55777
_cell_length_b     5.55777
_cell_length_c     6.84645
_cell_angle_alpha  74.68306
_cell_angle_beta   74.68306
_cell_angle_gamma  99.74154
_cell_volume       190.11896
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.05653 0.94347 0.75000 1.00000
  H2 H 0.94347 0.05653 0.25000 1.00000
  Se1 Se 0.67233 0.32767 0.75000 1.00000
  Se2 Se 0.32767 0.67233 0.25000 1.00000
  O1 O 0.37277 0.25039 0.91660 1.00000
  O2 O 0.62723 0.74961 0.08340 1.00000
  O3 O 0.74961 0.62723 0.58340 1.00000
  O4 O 0.25039 0.37277 0.41660 1.00000
  O5 O 0.88162 0.30931 0.89110 1.00000
  O6 O 0.11838 0.69069 0.10890 1.00000
  O7 O 0.69069 0.11838 0.60890 1.00000
  O8 O 0.30931 0.88162 0.39110 1.00000
Get direct link