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CaTiFe5O8

Alexandria ALEX

Alex-ID: agm005225052 · Space group: P-1 (#2)

Basic Information

Formula
CaTiFe5O8
Alex-ID
agm005225052
Elements
4
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
185.07
ų
Cell a
5.7443
Å
Cell b
6.2045
Å
Cell c
6.3970
Å
α angle
121.74
°
β angle
81.53
°
γ angle
107.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTiFe5O8
Ca
1.00 · 6.7%
Ti
1.00 · 6.7%
Fe
5.00 · 33.3%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
-2.1498
eV/atom
Corrected total energy
-124.1225
eV
Raw total energy
-104.8392
eV

Electronic Structure

Indirect band gap
1.9781
eV
Direct band gap
1.9781
eV
DOS at Fermi level
0.0000
Total magnetisation
19.9508
μB

Additional Information

Prototype ID

ABC5D8_16_spg2

Decomposition

CaTiO3 FeO

Computed at

2023-05-07 02:31:11.284763

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: agm005225052).

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 agm005225052
data_agm005225052
_cell_length_a     5.74432
_cell_length_b     6.20453
_cell_length_c     6.39704
_cell_angle_alpha  121.74168
_cell_angle_beta   81.52567
_cell_angle_gamma  107.34290
_cell_volume       185.06658
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50760 0.09684 0.82003 1.00000
  Fe2 Fe 0.49240 0.90316 0.17997 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.00000 0.50000 0.50000 1.00000
  Fe5 Fe 0.50000 0.50000 0.50000 1.00000
  O1 O 0.80086 0.26378 0.68376 1.00000
  O2 O 0.78778 0.79665 0.20693 1.00000
  O3 O 0.80779 0.77264 0.63231 1.00000
  O4 O 0.30233 0.75736 0.82186 1.00000
  O5 O 0.19914 0.73622 0.31624 1.00000
  O6 O 0.21222 0.20335 0.79307 1.00000
  O7 O 0.19221 0.22736 0.36769 1.00000
  O8 O 0.69767 0.24264 0.17814 1.00000
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