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Ca4Ti3FeO12

Alexandria ALEX

Alex-ID: agm005275151 · Space group: P2/m (#10)

Basic Information

Formula
Ca4Ti3FeO12
Alex-ID
agm005275151
Elements
4
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
225.93
ų
Cell a
5.4415
Å
Cell b
5.4554
Å
Cell c
7.6108
Å
α angle
89.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ti3FeO12
Ca
4.00 · 20.0%
Ti
3.00 · 15.0%
Fe
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-3.1917
eV/atom
Corrected total energy
-163.4880
eV
Raw total energy
-152.3275
eV

Electronic Structure

Indirect band gap
0.4905
eV
Direct band gap
0.5246
eV
DOS at Fermi level
-0.1190
Total magnetisation
2.0137
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

Ca2TiO4 CaO8 Ca(FeO2)2 CaTiO3

Computed at

2023-05-08 07:19:52.349783

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: agm005275151).

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 agm005275151
data_agm005275151
_cell_length_a     5.44150
_cell_length_b     5.45542
_cell_length_c     7.61080
_cell_angle_alpha  89.97071
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.93210
_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 0.98500 0.75442 1.00000
  Ca2 Ca 0.00000 0.01500 0.24558 1.00000
  Ca3 Ca 0.50000 0.49068 0.24433 1.00000
  Ca4 Ca 0.50000 0.50932 0.75567 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Ti3 Ti 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  O1 O 0.24916 0.74917 0.54386 1.00000
  O2 O 0.75084 0.25083 0.45614 1.00000
  O3 O 0.50000 0.08023 0.75045 1.00000
  O4 O 0.50000 0.91977 0.24955 1.00000
  O5 O 0.24808 0.25260 0.04582 1.00000
  O6 O 0.75192 0.74740 0.95418 1.00000
  O7 O 0.75084 0.74917 0.54386 1.00000
  O8 O 0.24916 0.25083 0.45614 1.00000
  O9 O 0.00000 0.41462 0.75648 1.00000
  O10 O 0.00000 0.58538 0.24352 1.00000
  O11 O 0.75192 0.25260 0.04582 1.00000
  O12 O 0.24808 0.74740 0.95418 1.00000
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