Sr10HfTi8MnO30
Alexandria ALEXAlex-ID: agm010879656 · Space group: I4/mmm (#139)
Basic Information
Formula
Sr10HfTi8MnO30
Alex-ID
agm010879656
Elements
5
Sites
50
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
617.78
ų
Cell a
20.1665
Å
Cell b
20.1665
Å
Cell c
20.1665
Å
α angle
164.07
°
β angle
164.07
°
γ angle
22.60
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr10HfTi8MnO30
Sr
10.00 · 20.0%
Hf
1.00 · 2.0%
Ti
8.00 · 16.0%
Mn
1.00 · 2.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0067
eV/atom
Formation energy
-3.4691
eV/atom
Corrected total energy
-421.3767
eV
Raw total energy
-398.6271
eV
Electronic Structure
Indirect band gap
1.4921
eV
Direct band gap
1.4921
eV
DOS at Fermi level
-0.0002
Total magnetisation
3.0117
μB
Additional Information
Prototype ID
ABC8D10E30_0_spg139
Decomposition
Sr3Ti2MnO9 SrTiO3 SrHfO3
Computed at
2025-01-01 22:12:52
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: agm010879656).
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 agm010879656
data_agm010879656
_cell_length_a 20.16652
_cell_length_b 20.16652
_cell_length_c 20.16652
_cell_angle_alpha 164.06888
_cell_angle_beta 164.06888
_cell_angle_gamma 22.60379
_cell_volume 617.78230
_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 0.84953 0.34953 0.50000 1.00000
Sr2 Sr 0.44888 0.94888 0.50000 1.00000
Sr3 Sr 0.05112 0.55112 0.50000 1.00000
Sr4 Sr 0.65047 0.15047 0.50000 1.00000
Sr5 Sr 0.25000 0.75000 0.50000 1.00000
Sr6 Sr 0.94888 0.44888 0.50000 1.00000
Sr7 Sr 0.55112 0.05112 0.50000 1.00000
Sr8 Sr 0.15047 0.65047 0.50000 1.00000
Sr9 Sr 0.75000 0.25000 0.50000 1.00000
Sr10 Sr 0.34953 0.84953 0.50000 1.00000
Hf1 Hf 0.50000 0.50000 0.00000 1.00000
Ti1 Ti 0.09992 0.09992 0.00000 1.00000
Ti2 Ti 0.70065 0.70065 0.00000 1.00000
Ti3 Ti 0.29935 0.29935 0.00000 1.00000
Ti4 Ti 0.90008 0.90008 0.00000 1.00000
Ti5 Ti 0.60130 0.60130 0.00000 1.00000
Ti6 Ti 0.19976 0.19976 0.00000 1.00000
Ti7 Ti 0.80024 0.80024 0.00000 1.00000
Ti8 Ti 0.39870 0.39870 0.00000 1.00000
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
O1 O 0.84979 0.84979 0.00000 1.00000
O2 O 0.44799 0.44799 0.00000 1.00000
O3 O 0.04982 0.04982 0.00000 1.00000
O4 O 0.65065 0.65065 0.00000 1.00000
O5 O 0.24996 0.24996 0.00000 1.00000
O6 O 0.64969 0.14881 0.00000 1.00000
O7 O 0.24106 0.75894 0.00000 1.00000
O8 O 0.85119 0.35031 0.00000 1.00000
O9 O 0.45012 0.95032 0.00000 1.00000
O10 O 0.04968 0.54988 0.00000 1.00000
O11 O 0.14881 0.14881 0.49913 1.00000
O12 O 0.75894 0.75894 0.51787 1.00000
O13 O 0.35031 0.35031 0.49913 1.00000
O14 O 0.95032 0.95032 0.50020 1.00000
O15 O 0.54988 0.54988 0.50020 1.00000
O16 O 0.95018 0.95018 0.00000 1.00000
O17 O 0.55201 0.55201 0.00000 1.00000
O18 O 0.15021 0.15021 0.00000 1.00000
O19 O 0.75004 0.75004 0.00000 1.00000
O20 O 0.34935 0.34935 0.00000 1.00000
O21 O 0.14881 0.64969 0.00000 1.00000
O22 O 0.75894 0.24106 0.00000 1.00000
O23 O 0.35031 0.85119 0.00000 1.00000
O24 O 0.95032 0.45012 0.00000 1.00000
O25 O 0.54988 0.04968 0.00000 1.00000
O26 O 0.64969 0.64969 0.50087 1.00000
O27 O 0.24106 0.24106 0.48213 1.00000
O28 O 0.85119 0.85119 0.50087 1.00000
O29 O 0.45012 0.45012 0.49980 1.00000
O30 O 0.04968 0.04968 0.49980 1.00000
