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Cs2MnH4(SeO5)2

Alexandria ALEX

Alex-ID: agm006298089 · Space group: P-1 (#2)

Basic Information

Formula
Cs2MnH4(SeO5)2
Alex-ID
agm006298089
Elements
5
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
321.10
ų
Cell a
5.4745
Å
Cell b
7.8394
Å
Cell c
8.0721
Å
α angle
78.14
°
β angle
71.36
°
γ angle
87.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MnH4(SeO5)2
Cs
2.00 · 10.5%
Mn
1.00 · 5.3%
H
4.00 · 21.1%
Se
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.5977
eV/atom
Corrected total energy
-110.7615
eV
Raw total energy
-102.0578
eV

Electronic Structure

Indirect band gap
2.5423
eV
Direct band gap
2.5677
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C2D4E10_4_spg2

Decomposition

Cs2Mn2(SeO4)3 Cs3H(SeO4)2 Cs2MnH12(SeO7)2 Mn2O3 Mn3Se3O10

Computed at

2024-11-07 16:14:01.893558

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: agm006298089).

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 agm006298089
data_agm006298089
_cell_length_a     5.47450
_cell_length_b     7.83938
_cell_length_c     8.07206
_cell_angle_alpha  78.13635
_cell_angle_beta   71.36190
_cell_angle_gamma  87.83739
_cell_volume       321.10027
_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 0.68148 0.22198 0.14153 1.00000
  Cs2 Cs 0.31852 0.77802 0.85847 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  H1 H 0.19598 0.17686 0.51862 1.00000
  H2 H 0.80402 0.82314 0.48138 1.00000
  H3 H 0.90014 0.15901 0.52679 1.00000
  H4 H 0.09986 0.84099 0.47321 1.00000
  Se1 Se 0.59979 0.70165 0.25799 1.00000
  Se2 Se 0.40021 0.29835 0.74201 1.00000
  O1 O 0.78830 0.53895 0.31132 1.00000
  O2 O 0.21170 0.46105 0.68868 1.00000
  O3 O 0.73930 0.81541 0.05277 1.00000
  O4 O 0.26070 0.18459 0.94723 1.00000
  O5 O 0.53647 0.83499 0.40551 1.00000
  O6 O 0.46353 0.16501 0.59449 1.00000
  O7 O 0.32348 0.60905 0.26371 1.00000
  O8 O 0.67652 0.39095 0.73629 1.00000
  O9 O 0.06599 0.21939 0.45697 1.00000
  O10 O 0.93401 0.78061 0.54303 1.00000
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