Ca3Ti(FeO4)2

Alexandria ALEX

Alex-ID: agm005271685 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Ca3Ti(FeO4)2

Alex-ID

agm005271685

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

337.22

Å³

Cell a

5.4222

Cell b

5.5247

Cell c

11.2571

α angle

90.04

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca3Ti(FeO4)2

6.00 · 21.4%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.1211

eV/atom

Formation energy

-2.7793

eV/atom

Corrected total energy

-218.8042

Raw total energy

-196.6355

Electronic Structure

Indirect band gap

1.9503

Direct band gap

2.1203

DOS at Fermi level

0.0000

Total magnetisation

12.0454

μB

Additional Information

Prototype ID

AB2C3D8_152_spg4

Decomposition

Ca2TiO4 Ca(FeO2)2

Computed at

2023-05-12 05:27:23.629197

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: agm005271685).

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 agm005271685
data_agm005271685
_cell_length_a     5.42224
_cell_length_b     5.52470
_cell_length_c     11.25715
_cell_angle_alpha  90.04022
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.22150
_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 0.52625 0.22330 0.80954 1.00000
  Ca2 Ca 0.52496 0.22439 0.18990 1.00000
  Ca3 Ca 0.02625 0.77670 0.19046 1.00000
  Ca4 Ca 0.02496 0.77561 0.81010 1.00000
  Ca5 Ca 0.47493 0.23073 0.50158 1.00000
  Ca6 Ca 0.97493 0.76927 0.49842 1.00000
  Ti1 Ti 0.00155 0.26811 0.33884 1.00000
  Ti2 Ti 0.50155 0.73189 0.66116 1.00000
  Fe1 Fe 0.05641 0.31517 0.99922 1.00000
  Fe2 Fe 0.55641 0.68483 0.00078 1.00000
  Fe3 Fe 0.00062 0.25235 0.67222 1.00000
  Fe4 Fe 0.50062 0.74765 0.32778 1.00000
  O1 O 0.23315 0.98280 0.64703 1.00000
  O2 O 0.23409 0.98350 0.35247 1.00000
  O3 O 0.73315 0.01720 0.35297 1.00000
  O4 O 0.73409 0.01650 0.64753 1.00000
  O5 O 0.27004 0.47907 0.69756 1.00000
  O6 O 0.27030 0.48038 0.30146 1.00000
  O7 O 0.77004 0.52093 0.30244 1.00000
  O8 O 0.77030 0.51962 0.69854 1.00000
  O9 O 0.41423 0.36264 0.99994 1.00000
  O10 O 0.91423 0.63736 0.00006 1.00000
  O11 O 0.97546 0.18014 0.85120 1.00000
  O12 O 0.97340 0.18006 0.14603 1.00000
  O13 O 0.47546 0.81986 0.14880 1.00000
  O14 O 0.47340 0.81994 0.85397 1.00000
  O15 O 0.01260 0.33049 0.50036 1.00000
  O16 O 0.51260 0.66951 0.49964 1.00000

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