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CaTiFeSiO6

Alexandria ALEX

Alex-ID: agm011590769 · Space group: C2 (#5)

Basic Information

Formula
CaTiFeSiO6
Alex-ID
agm011590769
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
243.59
ų
Cell a
5.5430
Å
Cell b
6.7435
Å
Cell c
6.7576
Å
α angle
82.40
°
β angle
79.99
°
γ angle
79.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTiFeSiO6
Ca
2.00 · 10.0%
Ti
2.00 · 10.0%
Fe
2.00 · 10.0%
Si
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-3.0773
eV/atom
Corrected total energy
-168.6106
eV
Raw total energy
-154.7171
eV

Electronic Structure

Indirect band gap
1.7079
eV
Direct band gap
1.7079
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCDE6_39_spg5

Decomposition

CaTiSiO5 Ti2FeO5 CaFeSiO4

Computed at

2024-08-25 00:00:08.421275

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: agm011590769).

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 agm011590769
data_agm011590769
_cell_length_a     5.54305
_cell_length_b     6.74345
_cell_length_c     6.75755
_cell_angle_alpha  82.40021
_cell_angle_beta   79.98524
_cell_angle_gamma  79.98556
_cell_volume       243.59482
_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 0.50088 0.66697 0.33152 1.00000
  Ca2 Ca 0.99970 0.32135 0.67815 1.00000
  Ti1 Ti 0.50011 0.09802 0.90204 1.00000
  Ti2 Ti 0.00037 0.89510 0.10615 1.00000
  Fe1 Fe 0.54418 0.17073 0.38439 1.00000
  Fe2 Fe 0.45535 0.61712 0.82756 1.00000
  Si1 Si 0.95598 0.80054 0.61097 1.00000
  Si2 Si 0.04398 0.38893 0.19983 1.00000
  O1 O 0.65698 0.99241 0.16600 1.00000
  O2 O 0.34397 0.83330 0.00802 1.00000
  O3 O 0.87674 0.96779 0.78220 1.00000
  O4 O 0.12272 0.21691 0.03305 1.00000
  O5 O 0.39034 0.11119 0.66380 1.00000
  O6 O 0.60871 0.33742 0.88832 1.00000
  O7 O 0.05973 0.89709 0.37527 1.00000
  O8 O 0.94094 0.62507 0.10302 1.00000
  O9 O 0.81378 0.33819 0.37485 1.00000
  O10 O 0.18570 0.62487 0.66208 1.00000
  O11 O 0.72068 0.69204 0.59446 1.00000
  O12 O 0.27916 0.40497 0.30831 1.00000
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