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Mn2Cr2SiO6

Alexandria ALEX

Alex-ID: agm004580684 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Mn2Cr2SiO6
Alex-ID
agm004580684
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.42
ų
Cell a
5.2125
Å
Cell b
5.2125
Å
Cell c
5.4412
Å
α angle
103.16
°
β angle
103.16
°
γ angle
112.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cr2SiO6
Mn
2.00 · 18.2%
Cr
2.00 · 18.2%
Si
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2251
eV/atom
Formation energy
-2.1575
eV/atom
Corrected total energy
-96.4911
eV
Raw total energy
-84.8896
eV

Electronic Structure

Indirect band gap
1.2546
eV
Direct band gap
1.5647
eV
DOS at Fermi level
-0.0005
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

AB2C2D6_30_spg12

Decomposition

MnCr2O4 MnCr15 Mn2SiO4 SiO2

Computed at

2022-06-24 20:11:39.281092

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: agm004580684).

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 agm004580684
data_agm004580684
_cell_length_a     5.21251
_cell_length_b     5.21251
_cell_length_c     5.44118
_cell_angle_alpha  103.16139
_cell_angle_beta   103.16139
_cell_angle_gamma  112.63454
_cell_volume       124.42118
_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 0.81792 0.18208 0.00000 1.00000
  Mn2 Mn 0.18208 0.81792 0.00000 1.00000
  Cr1 Cr 0.33687 0.66313 0.50000 1.00000
  Cr2 Cr 0.66313 0.33687 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  O1 O 0.79033 0.79033 0.68256 1.00000
  O2 O 0.03752 0.34550 0.73042 1.00000
  O3 O 0.20967 0.20967 0.31744 1.00000
  O4 O 0.34550 0.03752 0.73042 1.00000
  O5 O 0.96248 0.65450 0.26958 1.00000
  O6 O 0.65450 0.96248 0.26958 1.00000
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