Ca2Mn3Si3H3O14
Alexandria ALEXAlex-ID: agm006226014 · Space group: P2_1/m (#11)
Basic Information
Formula
Ca2Mn3Si3H3O14
Alex-ID
agm006226014
Elements
5
Sites
50
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
543.90
ų
Cell a
6.1819
Å
Cell b
9.0971
Å
Cell c
10.3896
Å
α angle
68.57
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mn3Si3H3O14
Ca
4.00 · 8.0%
Mn
6.00 · 12.0%
Si
6.00 · 12.0%
H
6.00 · 12.0%
O
28.00 · 56.0%
Energy & Stability
Energy above hull
0.0075
eV/atom
Formation energy
-2.6217
eV/atom
Corrected total energy
-384.9176
eV
Raw total energy
-355.1684
eV
Electronic Structure
Indirect band gap
0.9803
eV
Direct band gap
0.9848
eV
DOS at Fermi level
-0.0352
Total magnetisation
24.0000
μB
Additional Information
Prototype ID
A2B3C3D3E14_0_spg11
Decomposition
CaSiO3 CaMn6SiO12 SiO2 H2O
Computed at
2024-11-07 01:11:59
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: agm006226014).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006226014
data_agm006226014
_cell_length_a 6.18192
_cell_length_b 9.09707
_cell_length_c 10.38958
_cell_angle_alpha 68.57277
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 543.89869
_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 0.25000 0.20056 0.18223 1.00000
Ca2 Ca 0.75000 0.79944 0.81777 1.00000
Ca3 Ca 0.25000 0.33079 0.81422 1.00000
Ca4 Ca 0.75000 0.66921 0.18578 1.00000
Mn1 Mn 0.50000 0.50000 0.50000 1.00000
Mn2 Mn 0.00000 0.50000 0.50000 1.00000
Mn3 Mn 0.50000 0.00000 0.00000 1.00000
Mn4 Mn 0.00000 0.00000 0.00000 1.00000
Mn5 Mn 0.50000 0.00000 0.50000 1.00000
Mn6 Mn 0.00000 0.00000 0.50000 1.00000
Si1 Si 0.25000 0.66296 0.00105 1.00000
Si2 Si 0.75000 0.33704 0.99895 1.00000
Si3 Si 0.25000 0.70575 0.69676 1.00000
Si4 Si 0.75000 0.29425 0.30324 1.00000
Si5 Si 0.25000 0.80673 0.31006 1.00000
Si6 Si 0.75000 0.19327 0.68994 1.00000
H1 H 0.25000 0.08023 0.66274 1.00000
H2 H 0.75000 0.91977 0.33726 1.00000
H3 H 0.25000 0.49125 0.23186 1.00000
H4 H 0.75000 0.50875 0.76814 1.00000
H5 H 0.25000 0.29177 0.48448 1.00000
H6 H 0.75000 0.70823 0.51552 1.00000
O1 O 0.25000 0.06231 0.88253 1.00000
O2 O 0.75000 0.93769 0.11747 1.00000
O3 O 0.46599 0.69326 0.33603 1.00000
O4 O 0.53401 0.30674 0.66397 1.00000
O5 O 0.96599 0.30674 0.66397 1.00000
O6 O 0.03401 0.69326 0.33603 1.00000
O7 O 0.25000 0.48993 0.13699 1.00000
O8 O 0.75000 0.51007 0.86301 1.00000
O9 O 0.46967 0.81436 0.66577 1.00000
O10 O 0.53033 0.18564 0.33423 1.00000
O11 O 0.96967 0.18564 0.33423 1.00000
O12 O 0.03033 0.81436 0.66577 1.00000
O13 O 0.25000 0.91963 0.40215 1.00000
O14 O 0.75000 0.08037 0.59785 1.00000
O15 O 0.25000 0.94291 0.15053 1.00000
O16 O 0.75000 0.05709 0.84947 1.00000
O17 O 0.25000 0.57327 0.62528 1.00000
O18 O 0.75000 0.42673 0.37472 1.00000
O19 O 0.25000 0.60071 0.86781 1.00000
O20 O 0.75000 0.39929 0.13219 1.00000
O21 O 0.25000 0.10272 0.56240 1.00000
O22 O 0.75000 0.89728 0.43760 1.00000
O23 O 0.47770 0.75671 0.00003 1.00000
O24 O 0.52230 0.24329 0.99997 1.00000
O25 O 0.97770 0.24329 0.99997 1.00000
O26 O 0.02230 0.75671 0.00003 1.00000
O27 O 0.25000 0.41134 0.43584 1.00000
O28 O 0.75000 0.58866 0.56416 1.00000
