Ca2Fe2Co(SiO4)3

Alexandria ALEX

Alex-ID: agm010841883 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ca2Fe2Co(SiO4)3

Alex-ID

agm010841883

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

234.94

Å³

Cell a

5.4151

Cell b

6.7104

Cell c

6.7860

α angle

83.59

β angle

78.13

γ angle

77.42

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca2Fe2Co(SiO4)3

2.00 · 10.0%

1.00 · 5.0%

3.00 · 15.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0337

eV/atom

Formation energy

-2.7859

eV/atom

Corrected total energy

-159.5395

Raw total energy

-143.7720

Electronic Structure

Indirect band gap

1.9378

Direct band gap

1.9780

DOS at Fermi level

0.0000

Total magnetisation

13.0227

μB

Additional Information

Prototype ID

AB2C2D3E12_24_spg1

Decomposition

Co2SiO4 Ca3Fe2(SiO4)3 Fe2O3 SiO2

Computed at

2024-04-23 01:38:48.076683

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: agm010841883).

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 agm010841883
data_agm010841883
_cell_length_a     5.41505
_cell_length_b     6.71044
_cell_length_c     6.78595
_cell_angle_alpha  83.58867
_cell_angle_beta   78.12851
_cell_angle_gamma  77.42114
_cell_volume       234.93999
_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 0.24591 0.68594 0.29167 1.00000
  Ca2 Ca 0.74908 0.30595 0.69361 1.00000
  Fe1 Fe 0.29093 0.18273 0.38638 1.00000
  Fe2 Fe 0.24152 0.09227 0.91357 1.00000
  Co1 Co 0.74416 0.89869 0.09186 1.00000
  Si1 Si 0.22947 0.62119 0.80364 1.00000
  Si2 Si 0.72757 0.80884 0.62112 1.00000
  Si3 Si 0.78187 0.38853 0.19790 1.00000
  O1 O 0.54093 0.34351 0.38291 1.00000
  O2 O 0.99912 0.64278 0.66644 1.00000
  O3 O 0.49937 0.66780 0.64543 1.00000
  O4 O 0.01121 0.39905 0.32236 1.00000
  O5 O 0.35676 0.00622 0.17906 1.00000
  O6 O 0.13903 0.78962 0.97256 1.00000
  O7 O 0.63091 0.98066 0.78825 1.00000
  O8 O 0.86588 0.20609 0.03635 1.00000
  O9 O 0.15144 0.10182 0.64852 1.00000
  O10 O 0.31581 0.38254 0.87830 1.00000
  O11 O 0.80700 0.88617 0.38856 1.00000
  O12 O 0.67205 0.60961 0.09151 1.00000

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