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Pm2CoSiO6

Alexandria ALEX

Alex-ID: agm004947985 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pm2CoSiO6
Alex-ID
agm004947985
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
110.86
ų
Cell a
5.4631
Å
Cell b
5.4698
Å
Cell c
5.3405
Å
α angle
58.98
°
β angle
58.82
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2CoSiO6
Pm
2.00 · 20.0%
Co
1.00 · 10.0%
Si
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0937
eV/atom
Formation energy
-3.1545
eV/atom
Corrected total energy
-83.3419
eV
Raw total energy
-77.2541
eV

Electronic Structure

Indirect band gap
2.3573
eV
Direct band gap
2.4587
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0005
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

CoO Pm2SiO5

Computed at

2022-07-31 07:19:14.525710

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: agm004947985).

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 agm004947985
data_agm004947985
_cell_length_a     5.46311
_cell_length_b     5.46980
_cell_length_c     5.34054
_cell_angle_alpha  58.98266
_cell_angle_beta   58.81710
_cell_angle_gamma  59.91033
_cell_volume       110.85860
_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
  Pm1 Pm 0.56445 0.56215 0.30881 1.00000
  Pm2 Pm 0.06786 0.07017 0.79426 1.00000
  Co1 Co 0.81616 0.81616 0.55153 1.00000
  Si1 Si 0.31616 0.31616 0.05152 1.00000
  O1 O 0.54180 0.15641 0.28798 1.00000
  O2 O 0.15727 0.01106 0.29371 1.00000
  O3 O 0.01362 0.53685 0.29439 1.00000
  O4 O 0.47505 0.62126 0.80931 1.00000
  O5 O 0.61870 0.09547 0.80865 1.00000
  O6 O 0.09053 0.47592 0.81505 1.00000
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