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CsMg2MnFeSi3(HO6)2

Alexandria ALEX

Alex-ID: agm006254271 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsMg2MnFeSi3(HO6)2
Alex-ID
agm006254271
Elements
7
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
289.78
ų
Cell a
5.4370
Å
Cell b
5.4333
Å
Cell c
11.4812
Å
α angle
94.62
°
β angle
95.01
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMg2MnFeSi3(HO6)2
Cs
1.00 · 4.5%
Mg
2.00 · 9.1%
Mn
1.00 · 4.5%
Fe
1.00 · 4.5%
Si
3.00 · 13.6%
H
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-2.6747
eV/atom
Corrected total energy
-162.7685
eV
Raw total energy
-149.9271
eV

Electronic Structure

Indirect band gap
2.3320
eV
Direct band gap
2.3482
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD2E2F3G12_0_spg1

Decomposition

Mn(FeO2)2 MgMnSiO4 CsFeSiO4 CsSi2HO5 CsMg3FeSi3(HO6)2 H2O

Computed at

2024-12-27 20:17:54

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: agm006254271).

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 agm006254271
data_agm006254271
_cell_length_a     5.43696
_cell_length_b     5.43333
_cell_length_c     11.48120
_cell_angle_alpha  94.61556
_cell_angle_beta   95.01325
_cell_angle_gamma  119.92512
_cell_volume       289.78244
_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 0.50707 0.50806 0.01275 1.00000
  Mg1 Mg 0.66505 0.32977 0.49706 1.00000
  Mg2 Mg 0.33108 0.66598 0.49838 1.00000
  Mn1 Mn 0.00413 0.00192 0.49260 1.00000
  Fe1 Fe 0.91443 0.25116 0.24753 1.00000
  Si1 Si 0.25114 0.91297 0.24561 1.00000
  Si2 Si 0.08291 0.75003 0.74747 1.00000
  Si3 Si 0.74476 0.08342 0.74709 1.00000
  H1 H 0.59570 0.59864 0.32457 1.00000
  H2 H 0.40512 0.38938 0.68192 1.00000
  O1 O 0.62139 0.62254 0.41037 1.00000
  O2 O 0.38499 0.37870 0.59682 1.00000
  O3 O 0.96826 0.31945 0.41180 1.00000
  O4 O 0.31333 0.96184 0.39295 1.00000
  O5 O 0.04064 0.69908 0.60549 1.00000
  O6 O 0.68477 0.03493 0.60504 1.00000
  O7 O 0.97854 0.95004 0.19892 1.00000
  O8 O 0.93363 0.93629 0.79823 1.00000
  O9 O 0.17400 0.58943 0.19055 1.00000
  O10 O 0.53271 0.14487 0.19062 1.00000
  O11 O 0.93224 0.43540 0.80095 1.00000
  O12 O 0.43409 0.93615 0.80329 1.00000
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