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Ca3MnH12Se2O17

Alexandria ALEX

Alex-ID: agm006296459 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Ca3MnH12Se2O17
Alex-ID
agm006296459
Elements
5
Sites
70
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
744.17
ų
Cell a
8.8001
Å
Cell b
8.8001
Å
Cell c
11.0960
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3MnH12Se2O17
Ca
6.00 · 8.6%
Mn
2.00 · 2.9%
H
24.00 · 34.3%
Se
4.00 · 5.7%
O
34.00 · 48.6%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-1.7905
eV/atom
Corrected total energy
-415.9833
eV
Raw total energy
-388.7437
eV

Electronic Structure

Indirect band gap
2.3657
eV
Direct band gap
2.4101
eV
DOS at Fermi level
0.0000
Total magnetisation
6.1891
μB

Additional Information

Prototype ID

AB2C3D12E17_0_spg190

Decomposition

Ca(HO)2 Ca2Mn3O8 CaSeO4 H2O

Computed at

2025-02-07 03:43:39

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: agm006296459).

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 agm006296459
data_agm006296459
_cell_length_a     8.80006
_cell_length_b     8.80006
_cell_length_c     11.09605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       744.16719
_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
  Ca1 Ca 0.14757 0.29515 0.25000 1.00000
  Ca2 Ca 0.14757 0.85243 0.25000 1.00000
  Ca3 Ca 0.70485 0.85243 0.25000 1.00000
  Ca4 Ca 0.85243 0.70485 0.75000 1.00000
  Ca5 Ca 0.29515 0.14757 0.75000 1.00000
  Ca6 Ca 0.85243 0.14757 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.84779 0.15221 0.05884 1.00000
  H2 H 0.30441 0.15221 0.05884 1.00000
  H3 H 0.84779 0.69559 0.05884 1.00000
  H4 H 0.84779 0.15221 0.44116 1.00000
  H5 H 0.30441 0.15221 0.44116 1.00000
  H6 H 0.84779 0.69559 0.44116 1.00000
  H7 H 0.69559 0.84779 0.55884 1.00000
  H8 H 0.15221 0.84779 0.55884 1.00000
  H9 H 0.15221 0.30441 0.55884 1.00000
  H10 H 0.69559 0.84779 0.94116 1.00000
  H11 H 0.15221 0.84779 0.94116 1.00000
  H12 H 0.15221 0.30441 0.94116 1.00000
  H13 H 0.55078 0.44922 0.18244 1.00000
  H14 H 0.89843 0.44922 0.18244 1.00000
  H15 H 0.55078 0.10157 0.18244 1.00000
  H16 H 0.55078 0.44922 0.31756 1.00000
  H17 H 0.89843 0.44922 0.31756 1.00000
  H18 H 0.55078 0.10157 0.31756 1.00000
  H19 H 0.10157 0.55078 0.68244 1.00000
  H20 H 0.44922 0.55078 0.68244 1.00000
  H21 H 0.44922 0.89843 0.68244 1.00000
  H22 H 0.10157 0.55078 0.81756 1.00000
  H23 H 0.44922 0.55078 0.81756 1.00000
  H24 H 0.44922 0.89843 0.81756 1.00000
  Se1 Se 0.33333 0.66667 0.02600 1.00000
  Se2 Se 0.33333 0.66667 0.47400 1.00000
  Se3 Se 0.66667 0.33333 0.52600 1.00000
  Se4 Se 0.66667 0.33333 0.97400 1.00000
  O1 O 0.33333 0.66667 0.87553 1.00000
  O2 O 0.33333 0.66667 0.62447 1.00000
  O3 O 0.66667 0.33333 0.37553 1.00000
  O4 O 0.66667 0.33333 0.12447 1.00000
  O5 O 0.22884 0.45768 0.07045 1.00000
  O6 O 0.22884 0.77116 0.07045 1.00000
  O7 O 0.54232 0.77116 0.07045 1.00000
  O8 O 0.22884 0.45768 0.42955 1.00000
  O9 O 0.22884 0.77116 0.42955 1.00000
  O10 O 0.54232 0.77116 0.42955 1.00000
  O11 O 0.77116 0.54232 0.57045 1.00000
  O12 O 0.45768 0.22884 0.57045 1.00000
  O13 O 0.77116 0.22884 0.57045 1.00000
  O14 O 0.77116 0.54232 0.92955 1.00000
  O15 O 0.45768 0.22884 0.92955 1.00000
  O16 O 0.77116 0.22884 0.92955 1.00000
  O17 O 0.90070 0.09930 0.11065 1.00000
  O18 O 0.19860 0.09930 0.11065 1.00000
  O19 O 0.90070 0.80140 0.11065 1.00000
  O20 O 0.90070 0.09930 0.38935 1.00000
  O21 O 0.19860 0.09930 0.38935 1.00000
  O22 O 0.90070 0.80140 0.38935 1.00000
  O23 O 0.80140 0.90070 0.61065 1.00000
  O24 O 0.09930 0.90070 0.61065 1.00000
  O25 O 0.09930 0.19860 0.61065 1.00000
  O26 O 0.80140 0.90070 0.88935 1.00000
  O27 O 0.09930 0.90070 0.88935 1.00000
  O28 O 0.09930 0.19860 0.88935 1.00000
  O29 O 0.50838 0.49162 0.25000 1.00000
  O30 O 0.98324 0.49162 0.25000 1.00000
  O31 O 0.50838 0.01676 0.25000 1.00000
  O32 O 0.01676 0.50838 0.75000 1.00000
  O33 O 0.49162 0.50838 0.75000 1.00000
  O34 O 0.49162 0.98324 0.75000 1.00000
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