Navigation

HEAS Data Platform · Materials Science Database

Mn2CoSiO4

Alexandria ALEX

Alex-ID: agm004872098 · Space group: Fmm2 (#42)

Alexandria Database API

Basic Information

Formula
Mn2CoSiO4
Alex-ID
agm004872098
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
103.16
ų
Cell a
4.7817
Å
Cell b
4.7817
Å
Cell c
5.6159
Å
α angle
114.58
°
β angle
114.58
°
γ angle
91.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2CoSiO4
Mn
2.00 · 25.0%
Co
1.00 · 12.5%
Si
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4196
eV/atom
Formation energy
-1.8484
eV/atom
Corrected total energy
-65.5062
eV
Raw total energy
-57.4613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0509
eV
DOS at Fermi level
1.5628
Total magnetisation
12.0188
μB

Additional Information

Prototype ID

ABC2D4_565_spg1

Decomposition

Mn2SiO4 Co

Computed at

2022-07-19 02:48:48.458201

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: agm004872098).

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 agm004872098
data_agm004872098
_cell_length_a     4.78171
_cell_length_b     4.78171
_cell_length_c     5.61586
_cell_angle_alpha  114.58005
_cell_angle_beta   114.58005
_cell_angle_gamma  91.31485
_cell_volume       103.16318
_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 0.75612 0.25612 0.51224 1.00000
  Mn2 Mn 0.25612 0.75612 0.51224 1.00000
  Co1 Co 0.98582 0.98582 0.97163 1.00000
  Si1 Si 0.50214 0.50214 0.00428 1.00000
  O1 O 0.59558 0.59558 0.78724 1.00000
  O2 O 0.40564 0.80722 0.21286 1.00000
  O3 O 0.80722 0.40564 0.21286 1.00000
  O4 O 0.19166 0.19166 0.78724 1.00000
Get direct link