Ba8NaErTi10O30
Alexandria ALEXAlex-ID: agm010889236 · Space group: Cm (#8)
Basic Information
Formula
Ba8NaErTi10O30
Alex-ID
agm010889236
Elements
5
Sites
50
Space group
Cm (#8)
Crystal system
monoclinic
Volume
666.17
ų
Cell a
5.7737
Å
Cell b
5.7737
Å
Cell c
20.0217
Å
α angle
89.78
°
β angle
89.78
°
γ angle
86.49
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba8NaErTi10O30
Ba
8.00 · 16.0%
Na
1.00 · 2.0%
Er
1.00 · 2.0%
Ti
10.00 · 20.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0220
eV/atom
Formation energy
-3.4689
eV/atom
Corrected total energy
-422.4041
eV
Raw total energy
-401.3355
eV
Electronic Structure
Indirect band gap
2.1295
eV
Direct band gap
2.1295
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC8D10E30_2_spg123
Decomposition
BaTi2O5 Er2TiO5 BaTiO3 Na2TiO3
Computed at
2024-11-04 13:28:37.562631
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: agm010889236).
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 agm010889236
data_agm010889236
_cell_length_a 5.77368
_cell_length_b 5.77368
_cell_length_c 20.02174
_cell_angle_alpha 89.78249
_cell_angle_beta 89.78249
_cell_angle_gamma 86.48528
_cell_volume 666.16798
_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 0.99913 0.99913 0.80368 1.00000
Ba2 Ba 0.48929 0.48929 0.80137 1.00000
Ba3 Ba 0.50598 0.50598 0.60018 1.00000
Ba4 Ba 0.50654 0.50654 0.39710 1.00000
Ba5 Ba 0.49662 0.49662 0.19386 1.00000
Ba6 Ba 0.00706 0.00706 0.60015 1.00000
Ba7 Ba 0.00666 0.00666 0.39701 1.00000
Ba8 Ba 0.00052 0.00052 0.19267 1.00000
Na1 Na 0.96820 0.96820 0.99916 1.00000
Er1 Er 0.41726 0.41726 0.99387 1.00000
Ti1 Ti 0.01835 0.51876 0.49580 1.00000
Ti2 Ti 0.01149 0.51378 0.69905 1.00000
Ti3 Ti 0.97938 0.49371 0.09168 1.00000
Ti4 Ti 0.98974 0.48957 0.29276 1.00000
Ti5 Ti 0.96451 0.49125 0.90350 1.00000
Ti6 Ti 0.51378 0.01149 0.69905 1.00000
Ti7 Ti 0.51876 0.01835 0.49580 1.00000
Ti8 Ti 0.49371 0.97938 0.09168 1.00000
Ti9 Ti 0.49125 0.96451 0.90350 1.00000
Ti10 Ti 0.48957 0.98974 0.29276 1.00000
O1 O 0.99402 0.49518 0.60467 1.00000
O2 O 0.01260 0.50730 0.19825 1.00000
O3 O 0.24071 0.24071 0.70463 1.00000
O4 O 0.24413 0.24413 0.50172 1.00000
O5 O 0.26513 0.26513 0.29943 1.00000
O6 O 0.26900 0.26900 0.09260 1.00000
O7 O 0.23814 0.23814 0.91111 1.00000
O8 O 0.49518 0.99402 0.60467 1.00000
O9 O 0.22705 0.73387 0.70330 1.00000
O10 O 0.49397 0.99485 0.80793 1.00000
O11 O 0.23640 0.73597 0.50043 1.00000
O12 O 0.27119 0.77321 0.29695 1.00000
O13 O 0.31285 0.72034 0.91240 1.00000
O14 O 0.50730 0.01260 0.19825 1.00000
O15 O 0.52538 0.03509 0.00045 1.00000
O16 O 0.28560 0.76062 0.09258 1.00000
O17 O 0.50461 0.00338 0.40142 1.00000
O18 O 0.73558 0.73558 0.70512 1.00000
O19 O 0.74430 0.74430 0.50181 1.00000
O20 O 0.76432 0.76432 0.29823 1.00000
O21 O 0.77115 0.77115 0.09868 1.00000
O22 O 0.78765 0.78765 0.90534 1.00000
O23 O 0.73387 0.22705 0.70330 1.00000
O24 O 0.73597 0.23640 0.50043 1.00000
O25 O 0.77321 0.27119 0.29695 1.00000
O26 O 0.76062 0.28560 0.09258 1.00000
O27 O 0.99485 0.49397 0.80793 1.00000
O28 O 0.00338 0.50461 0.40142 1.00000
O29 O 0.72034 0.31285 0.91240 1.00000
O30 O 0.03509 0.52538 0.00045 1.00000
