Ti2FeO5
Alexandria ALEXAlex-ID: agm005259729 · Space group: P2_1/m (#11)
Basic Information
Formula
Ti2FeO5
Alex-ID
agm005259729
Elements
3
Sites
64
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
771.56
ų
Cell a
3.7591
Å
Cell b
10.6633
Å
Cell c
20.5744
Å
α angle
91.24
°
β angle
90.00
°
γ angle
110.64
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ti2FeO5
Ti
16.00 · 25.0%
Fe
8.00 · 12.5%
O
40.00 · 62.5%
Energy & Stability
Energy above hull
0.0166
eV/atom
Formation energy
-3.0563
eV/atom
Corrected total energy
-587.9492
eV
Raw total energy
-537.9936
eV
Electronic Structure
Indirect band gap
1.0180
eV
Direct band gap
1.0180
eV
DOS at Fermi level
-0.0322
Total magnetisation
-32.0000
μB
Additional Information
Prototype ID
AB2C5_2717_spg11
Decomposition
Ti2FeO5
Computed at
2024-10-10 15:15:20
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: agm005259729).
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 agm005259729
data_agm005259729
_cell_length_a 3.75913
_cell_length_b 10.66329
_cell_length_c 20.57443
_cell_angle_alpha 91.24108
_cell_angle_beta 89.99997
_cell_angle_gamma 110.64269
_cell_volume 771.56324
_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
Ti1 Ti 0.13452 0.63454 0.22178 1.00000
Ti2 Ti 0.12999 0.62988 0.71705 1.00000
Ti3 Ti 0.12633 0.62600 0.53363 1.00000
Ti4 Ti 0.14712 0.64736 0.03514 1.00000
Ti5 Ti 0.13209 0.13200 0.71655 1.00000
Ti6 Ti 0.14311 0.14336 0.02904 1.00000
Ti7 Ti 0.11931 0.11922 0.53551 1.00000
Ti8 Ti 0.18125 0.18105 0.37499 1.00000
Ti9 Ti 0.85288 0.85264 0.46486 1.00000
Ti10 Ti 0.87367 0.87400 0.96637 1.00000
Ti11 Ti 0.86548 0.86546 0.27822 1.00000
Ti12 Ti 0.87001 0.87012 0.78295 1.00000
Ti13 Ti 0.81875 0.31895 0.12501 1.00000
Ti14 Ti 0.88069 0.38078 0.96449 1.00000
Ti15 Ti 0.85689 0.35664 0.47096 1.00000
Ti16 Ti 0.86791 0.36800 0.78345 1.00000
Fe1 Fe 0.18238 0.68192 0.37573 1.00000
Fe2 Fe 0.19827 0.69854 0.87459 1.00000
Fe3 Fe 0.14027 0.14049 0.21968 1.00000
Fe4 Fe 0.19823 0.19824 0.87387 1.00000
Fe5 Fe 0.81762 0.81808 0.12427 1.00000
Fe6 Fe 0.80173 0.80146 0.62541 1.00000
Fe7 Fe 0.80177 0.30176 0.62613 1.00000
Fe8 Fe 0.85973 0.35951 0.28032 1.00000
O1 O 0.02818 0.52802 0.44362 1.00000
O2 O 0.05206 0.55212 0.30043 1.00000
O3 O 0.05235 0.55266 0.94179 1.00000
O4 O 0.04796 0.54788 0.80505 1.00000
O5 O 0.21851 0.71878 0.12049 1.00000
O6 O 0.19818 0.69797 0.62423 1.00000
O7 O 0.30193 0.80169 0.47429 1.00000
O8 O 0.31364 0.81358 0.28202 1.00000
O9 O 0.32404 0.82430 0.97136 1.00000
O10 O 0.31506 0.81512 0.78010 1.00000
O11 O 0.03276 0.03273 0.32002 1.00000
O12 O 0.03548 0.03539 0.44650 1.00000
O13 O 0.04722 0.04715 0.80599 1.00000
O14 O 0.05320 0.05360 0.94360 1.00000
O15 O 0.26692 0.26708 0.11043 1.00000
O16 O 0.20038 0.20035 0.62719 1.00000
O17 O 0.28873 0.28857 0.30088 1.00000
O18 O 0.31549 0.31551 0.77821 1.00000
O19 O 0.30211 0.30194 0.46701 1.00000
O20 O 0.32264 0.32272 0.96703 1.00000
O21 O 0.68636 0.68642 0.21798 1.00000
O22 O 0.68494 0.68488 0.71990 1.00000
O23 O 0.69807 0.69831 0.02571 1.00000
O24 O 0.67596 0.67570 0.52864 1.00000
O25 O 0.78149 0.78122 0.37951 1.00000
O26 O 0.80182 0.80203 0.87577 1.00000
O27 O 0.97182 0.97198 0.05638 1.00000
O28 O 0.94794 0.94788 0.19957 1.00000
O29 O 0.94765 0.94734 0.55821 1.00000
O30 O 0.95204 0.95212 0.69495 1.00000
O31 O 0.71127 0.21143 0.19912 1.00000
O32 O 0.68451 0.18449 0.72179 1.00000
O33 O 0.69789 0.19806 0.03299 1.00000
O34 O 0.67736 0.17728 0.53297 1.00000
O35 O 0.73308 0.23292 0.38957 1.00000
O36 O 0.79962 0.29965 0.87281 1.00000
O37 O 0.96452 0.46461 0.05350 1.00000
O38 O 0.96724 0.46727 0.17998 1.00000
O39 O 0.95278 0.45285 0.69401 1.00000
O40 O 0.94680 0.44640 0.55640 1.00000
