SrTi18Co3O38
Alexandria ALEXAlex-ID: agm008945429 · Space group: R-3 (#148)
Basic Information
Formula
SrTi18Co3O38
Alex-ID
agm008945429
Elements
4
Sites
60
Space group
R-3 (#148)
Crystal system
trigonal
Volume
658.04
ų
Cell a
9.2077
Å
Cell b
9.2077
Å
Cell c
9.2077
Å
α angle
69.17
°
β angle
69.17
°
γ angle
69.17
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SrTi18Co3O38
Sr
1.00 · 1.7%
Ti
18.00 · 30.0%
Co
3.00 · 5.0%
O
38.00 · 63.3%
Energy & Stability
Energy above hull
0.0623
eV/atom
Formation energy
-3.2608
eV/atom
Corrected total energy
-549.2294
eV
Raw total energy
-516.9204
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
18.3325
Total magnetisation
4.8534
μB
Additional Information
Prototype ID
AB3C18D38_0_spg148
Decomposition
Ti2CoO5 SrTi2O5 TiO2 Co
Computed at
2024-12-09 00:48:55.563263
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: agm008945429).
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 agm008945429
data_agm008945429
_cell_length_a 9.20770
_cell_length_b 9.20770
_cell_length_c 9.20770
_cell_angle_alpha 69.16917
_cell_angle_beta 69.16917
_cell_angle_gamma 69.16917
_cell_volume 658.04497
_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
Sr1 Sr 0.00000 0.00000 0.00000 1.00000
Ti1 Ti 0.63632 0.08983 0.47187 1.00000
Ti2 Ti 0.47187 0.63632 0.08983 1.00000
Ti3 Ti 0.08983 0.47187 0.63632 1.00000
Ti4 Ti 0.36368 0.91017 0.52813 1.00000
Ti5 Ti 0.52813 0.36368 0.91017 1.00000
Ti6 Ti 0.91017 0.52813 0.36368 1.00000
Ti7 Ti 0.15408 0.71285 0.30715 1.00000
Ti8 Ti 0.30715 0.15408 0.71285 1.00000
Ti9 Ti 0.71285 0.30715 0.15408 1.00000
Ti10 Ti 0.84592 0.28715 0.69285 1.00000
Ti11 Ti 0.69285 0.84592 0.28715 1.00000
Ti12 Ti 0.28715 0.69285 0.84592 1.00000
Ti13 Ti 0.02036 0.12485 0.34862 1.00000
Ti14 Ti 0.34862 0.02036 0.12485 1.00000
Ti15 Ti 0.12485 0.34862 0.02036 1.00000
Ti16 Ti 0.97964 0.87515 0.65138 1.00000
Ti17 Ti 0.65138 0.97964 0.87515 1.00000
Ti18 Ti 0.87515 0.65138 0.97964 1.00000
Co1 Co 0.50000 0.50000 0.50000 1.00000
Co2 Co 0.30971 0.30971 0.30971 1.00000
Co3 Co 0.69029 0.69029 0.69029 1.00000
O1 O 0.21387 0.21387 0.21387 1.00000
O2 O 0.78613 0.78613 0.78613 1.00000
O3 O 0.07438 0.24342 0.70771 1.00000
O4 O 0.70771 0.07438 0.24342 1.00000
O5 O 0.24342 0.70771 0.07438 1.00000
O6 O 0.92562 0.75658 0.29229 1.00000
O7 O 0.29229 0.92562 0.75658 1.00000
O8 O 0.75658 0.29229 0.92562 1.00000
O9 O 0.13600 0.48468 0.39155 1.00000
O10 O 0.39155 0.13600 0.48468 1.00000
O11 O 0.48468 0.39155 0.13600 1.00000
O12 O 0.86400 0.51532 0.60845 1.00000
O13 O 0.60845 0.86400 0.51532 1.00000
O14 O 0.51532 0.60845 0.86400 1.00000
O15 O 0.45763 0.92323 0.29747 1.00000
O16 O 0.98866 0.51225 0.14464 1.00000
O17 O 0.51225 0.14464 0.98866 1.00000
O18 O 0.01134 0.48775 0.85536 1.00000
O19 O 0.85536 0.01134 0.48775 1.00000
O20 O 0.48775 0.85536 0.01134 1.00000
O21 O 0.29747 0.45763 0.92323 1.00000
O22 O 0.92323 0.29747 0.45763 1.00000
O23 O 0.37310 0.69116 0.62023 1.00000
O24 O 0.69116 0.62023 0.37310 1.00000
O25 O 0.62023 0.37310 0.69116 1.00000
O26 O 0.62690 0.30884 0.37977 1.00000
O27 O 0.30884 0.37977 0.62690 1.00000
O28 O 0.37977 0.62690 0.30884 1.00000
O29 O 0.76460 0.84900 0.05950 1.00000
O30 O 0.84900 0.05950 0.76460 1.00000
O31 O 0.05950 0.76460 0.84900 1.00000
O32 O 0.23540 0.15100 0.94050 1.00000
O33 O 0.15100 0.94050 0.23540 1.00000
O34 O 0.94050 0.23540 0.15100 1.00000
O35 O 0.54237 0.07677 0.70253 1.00000
O36 O 0.07677 0.70253 0.54237 1.00000
O37 O 0.70253 0.54237 0.07677 1.00000
O38 O 0.14464 0.98866 0.51225 1.00000
