Ba2SrHf3O9
Alexandria ALEXAlex-ID: agm011645690 · Space group: Amm2 (#38)
Basic Information
Formula
Ba2SrHf3O9
Alex-ID
agm011645690
Elements
4
Sites
60
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
874.56
ų
Cell a
25.0216
Å
Cell b
5.9120
Å
Cell c
5.9121
Å
α angle
89.75
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrHf3O9
Ba
8.00 · 13.3%
Sr
4.00 · 6.7%
Hf
12.00 · 20.0%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0097
eV/atom
Formation energy
-3.7885
eV/atom
Corrected total energy
-547.3896
eV
Raw total energy
-522.1071
eV
Electronic Structure
Indirect band gap
3.6888
eV
Direct band gap
3.6888
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D9_50_spg6
Decomposition
BaHfO3 SrHfO3
Computed at
2024-09-13 12:55:51.296072
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: agm011645690).
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 agm011645690
data_agm011645690
_cell_length_a 25.02161
_cell_length_b 5.91196
_cell_length_c 5.91214
_cell_angle_alpha 89.75469
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 874.55601
_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
Ba1 Ba 0.16716 0.00090 0.00100 1.00000
Ba2 Ba 0.83284 0.00090 0.00100 1.00000
Ba3 Ba 0.66609 0.50117 0.50118 1.00000
Ba4 Ba 0.33391 0.50117 0.50118 1.00000
Ba5 Ba 0.00000 0.50098 0.50113 1.00000
Ba6 Ba 0.66560 0.99789 0.99775 1.00000
Ba7 Ba 0.33440 0.99789 0.99775 1.00000
Ba8 Ba 0.00000 0.99877 0.99895 1.00000
Sr1 Sr 0.50000 0.50328 0.50328 1.00000
Sr2 Sr 0.16702 0.50634 0.50638 1.00000
Sr3 Sr 0.83298 0.50634 0.50638 1.00000
Sr4 Sr 0.50000 0.99243 0.99233 1.00000
Hf1 Hf 0.74990 0.00127 0.50012 1.00000
Hf2 Hf 0.41863 0.99858 0.49910 1.00000
Hf3 Hf 0.08426 0.00065 0.50082 1.00000
Hf4 Hf 0.58137 0.49919 0.99841 1.00000
Hf5 Hf 0.25009 0.50017 0.00133 1.00000
Hf6 Hf 0.91574 0.50068 0.00075 1.00000
Hf7 Hf 0.58137 0.99858 0.49910 1.00000
Hf8 Hf 0.25010 0.00127 0.50012 1.00000
Hf9 Hf 0.91574 0.00065 0.50082 1.00000
Hf10 Hf 0.41863 0.49919 0.99841 1.00000
Hf11 Hf 0.08426 0.50068 0.00075 1.00000
Hf12 Hf 0.74991 0.50017 0.00133 1.00000
O1 O 0.50000 0.96016 0.53972 1.00000
O2 O 0.16719 0.96971 0.51853 1.00000
O3 O 0.83281 0.96971 0.51853 1.00000
O4 O 0.50000 0.53896 0.95914 1.00000
O5 O 0.16719 0.51851 0.96993 1.00000
O6 O 0.83281 0.51851 0.96993 1.00000
O7 O 0.66571 0.02024 0.47725 1.00000
O8 O 0.33429 0.02024 0.47725 1.00000
O9 O 0.00000 0.01592 0.48211 1.00000
O10 O 0.66571 0.47758 0.02052 1.00000
O11 O 0.33429 0.47758 0.02052 1.00000
O12 O 0.00000 0.48180 0.01587 1.00000
O13 O 0.42930 0.24334 0.24319 1.00000
O14 O 0.09146 0.25597 0.25607 1.00000
O15 O 0.75834 0.26182 0.26182 1.00000
O16 O 0.57980 0.74349 0.25413 1.00000
O17 O 0.24995 0.75523 0.24564 1.00000
O18 O 0.91531 0.74974 0.25096 1.00000
O19 O 0.59066 0.75429 0.75414 1.00000
O20 O 0.25657 0.74559 0.74562 1.00000
O21 O 0.92196 0.75065 0.75080 1.00000
O22 O 0.75002 0.24562 0.75522 1.00000
O23 O 0.41996 0.25441 0.74321 1.00000
O24 O 0.08474 0.25082 0.74984 1.00000
O25 O 0.74343 0.74559 0.74562 1.00000
O26 O 0.40934 0.75429 0.75414 1.00000
O27 O 0.07804 0.75065 0.75080 1.00000
O28 O 0.58004 0.25441 0.74321 1.00000
O29 O 0.24998 0.24562 0.75522 1.00000
O30 O 0.91526 0.25082 0.74984 1.00000
O31 O 0.57070 0.24334 0.24319 1.00000
O32 O 0.24166 0.26182 0.26182 1.00000
O33 O 0.90854 0.25597 0.25607 1.00000
O34 O 0.42020 0.74349 0.25413 1.00000
O35 O 0.08469 0.74974 0.25096 1.00000
O36 O 0.75005 0.75523 0.24564 1.00000
