Ho3Ti12Bi13O48
Alexandria ALEXAlex-ID: agm009713040 · Space group: P1 (#1)
Basic Information
Formula
Ho3Ti12Bi13O48
Alex-ID
agm009713040
Elements
4
Sites
76
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,003.56
ų
Cell a
5.4859
Å
Cell b
10.8068
Å
Cell c
17.1637
Å
α angle
90.05
°
β angle
80.49
°
γ angle
90.20
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho3Ti12Bi13O48
Ho
3.00 · 3.9%
Ti
12.00 · 15.8%
Bi
13.00 · 17.1%
O
48.00 · 63.2%
Energy & Stability
Energy above hull
0.0011
eV/atom
Formation energy
-2.8012
eV/atom
Corrected total energy
-609.8094
eV
Raw total energy
-576.0995
eV
Electronic Structure
Indirect band gap
2.1692
eV
Direct band gap
2.2757
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B12C13D48_0_spg1
Decomposition
Ti3(BiO3)4 HoTi3(BiO4)3
Computed at
2024-10-16 12:08:48.848399
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: agm009713040).
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 agm009713040
data_agm009713040
_cell_length_a 5.48588
_cell_length_b 10.80681
_cell_length_c 17.16371
_cell_angle_alpha 90.04786
_cell_angle_beta 80.49113
_cell_angle_gamma 90.19979
_cell_volume 1003.56159
_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
Ho1 Ho 0.02785 0.00925 0.87344 1.00000
Ho2 Ho 0.53074 0.24100 0.87322 1.00000
Ho3 Ho 0.52619 0.74359 0.87296 1.00000
Ti1 Ti 0.05180 0.25122 0.75333 1.00000
Ti2 Ti 0.04781 0.75981 0.75209 1.00000
Ti3 Ti 0.55366 0.49214 0.75160 1.00000
Ti4 Ti 0.54958 0.99462 0.75323 1.00000
Ti5 Ti 0.93677 0.25633 0.99069 1.00000
Ti6 Ti 0.93116 0.75855 0.98942 1.00000
Ti7 Ti 0.43087 0.99292 0.98971 1.00000
Ti8 Ti 0.43456 0.49268 0.99080 1.00000
Ti9 Ti 0.81337 0.25299 0.26145 1.00000
Ti10 Ti 0.81329 0.75376 0.26230 1.00000
Ti11 Ti 0.31224 0.99592 0.26234 1.00000
Ti12 Ti 0.31439 0.49599 0.26120 1.00000
Bi1 Bi 0.21868 0.01022 0.59176 1.00000
Bi2 Bi 0.21824 0.51137 0.59095 1.00000
Bi3 Bi 0.71751 0.23735 0.59122 1.00000
Bi4 Bi 0.71892 0.73770 0.59148 1.00000
Bi5 Bi 0.78276 0.49074 0.43712 1.00000
Bi6 Bi 0.78302 0.99088 0.43724 1.00000
Bi7 Bi 0.28215 0.25705 0.43727 1.00000
Bi8 Bi 0.28268 0.75767 0.43730 1.00000
Bi9 Bi 0.91939 0.00556 0.13636 1.00000
Bi10 Bi 0.92011 0.50868 0.13726 1.00000
Bi11 Bi 0.41959 0.24140 0.13644 1.00000
Bi12 Bi 0.42215 0.74262 0.13609 1.00000
Bi13 Bi 0.02726 0.50759 0.86782 1.00000
O1 O 0.78818 0.10279 0.79099 1.00000
O2 O 0.78029 0.60815 0.78746 1.00000
O3 O 0.29049 0.14721 0.79133 1.00000
O4 O 0.28611 0.65058 0.78982 1.00000
O5 O 0.58415 0.37907 0.22291 1.00000
O6 O 0.58136 0.87926 0.22552 1.00000
O7 O 0.08282 0.37068 0.22281 1.00000
O8 O 0.08225 0.87069 0.22496 1.00000
O9 O 0.70080 0.09985 0.96131 1.00000
O10 O 0.68976 0.60848 0.96536 1.00000
O11 O 0.20621 0.14916 0.96149 1.00000
O12 O 0.20168 0.65383 0.96326 1.00000
O13 O 0.72622 0.34492 0.75087 1.00000
O14 O 0.71992 0.84568 0.74939 1.00000
O15 O 0.22483 0.40434 0.74915 1.00000
O16 O 0.21874 0.90881 0.74958 1.00000
O17 O 0.48190 0.12775 0.50870 1.00000
O18 O 0.48195 0.62744 0.50815 1.00000
O19 O 0.98167 0.12130 0.50881 1.00000
O20 O 0.98209 0.62126 0.50849 1.00000
O21 O 0.54116 0.13529 0.23936 1.00000
O22 O 0.54522 0.63421 0.23880 1.00000
O23 O 0.04272 0.11532 0.23902 1.00000
O24 O 0.04348 0.61515 0.23982 1.00000
O25 O 0.93175 0.29125 0.87901 1.00000
O26 O 0.92395 0.80367 0.87867 1.00000
O27 O 0.43683 0.44899 0.87904 1.00000
O28 O 0.42539 0.94793 0.87850 1.00000
O29 O 0.76034 0.27160 0.36361 1.00000
O30 O 0.75909 0.77104 0.36456 1.00000
O31 O 0.26092 0.47746 0.36331 1.00000
O32 O 0.25804 0.97932 0.36465 1.00000
O33 O 0.09171 0.21008 0.64905 1.00000
O34 O 0.09214 0.71472 0.64776 1.00000
O35 O 0.59020 0.03799 0.64859 1.00000
O36 O 0.59301 0.53504 0.64728 1.00000
O37 O 0.98263 0.37101 0.51013 1.00000
O38 O 0.98146 0.87089 0.51021 1.00000
O39 O 0.48140 0.37770 0.51046 1.00000
O40 O 0.48201 0.87771 0.51054 1.00000
O41 O 0.58944 0.34435 0.00628 1.00000
O42 O 0.57720 0.84396 0.00696 1.00000
O43 O 0.08987 0.40323 0.01029 1.00000
O44 O 0.07573 0.91145 0.00552 1.00000
O45 O 0.83632 0.20912 0.10169 1.00000
O46 O 0.83937 0.71673 0.10254 1.00000
O47 O 0.33670 0.03611 0.10220 1.00000
O48 O 0.33934 0.53786 0.10289 1.00000
