Ce3Ti12Bi13O48
Alexandria ALEXAlex-ID: agm009707291 · Space group: P1 (#1)
Basic Information
Formula
Ce3Ti12Bi13O48
Alex-ID
agm009707291
Elements
4
Sites
76
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,002.40
ų
Cell a
5.4786
Å
Cell b
10.9073
Å
Cell c
16.9853
Å
α angle
90.02
°
β angle
80.97
°
γ angle
89.95
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ti12Bi13O48
Ce
3.00 · 3.9%
Ti
12.00 · 15.8%
Bi
13.00 · 17.1%
O
48.00 · 63.2%
Energy & Stability
Energy above hull
0.0205
eV/atom
Formation energy
-2.7755
eV/atom
Corrected total energy
-611.9246
eV
Raw total energy
-578.2147
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
21.3985
Total magnetisation
-0.8775
μB
Additional Information
Prototype ID
A3B12C13D48_0_spg1
Decomposition
Ti3(BiO3)4 CeO2 TiO2 Bi
Computed at
2024-12-09 15:45:33.388043
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: agm009707291).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009707291
data_agm009707291
_cell_length_a 5.47861
_cell_length_b 10.90730
_cell_length_c 16.98531
_cell_angle_alpha 90.01994
_cell_angle_beta 80.96726
_cell_angle_gamma 89.95460
_cell_volume 1002.40193
_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
Ce1 Ce 0.84582 0.99825 0.12555 1.00000
Ce2 Ce 0.34904 0.75095 0.12642 1.00000
Ce3 Ce 0.35968 0.24963 0.12708 1.00000
Ti1 Ti 0.79025 0.75170 0.24999 1.00000
Ti2 Ti 0.79048 0.24697 0.25094 1.00000
Ti3 Ti 0.30196 0.50037 0.25197 1.00000
Ti4 Ti 0.29068 0.00061 0.24964 1.00000
Ti5 Ti 0.93164 0.74872 0.00146 1.00000
Ti6 Ti 0.93048 0.24972 0.00257 1.00000
Ti7 Ti 0.43155 0.00137 0.00141 1.00000
Ti8 Ti 0.43418 0.50000 0.00106 1.00000
Ti9 Ti 0.05459 0.75049 0.74391 1.00000
Ti10 Ti 0.05806 0.24988 0.74408 1.00000
Ti11 Ti 0.55636 0.00037 0.74353 1.00000
Ti12 Ti 0.55611 0.49999 0.74403 1.00000
Bi1 Bi 0.79622 0.98803 0.41898 1.00000
Bi2 Bi 0.79657 0.48710 0.41922 1.00000
Bi3 Bi 0.29486 0.76300 0.41897 1.00000
Bi4 Bi 0.29766 0.26208 0.41938 1.00000
Bi5 Bi 0.21657 0.51174 0.57348 1.00000
Bi6 Bi 0.21600 0.01162 0.57395 1.00000
Bi7 Bi 0.71549 0.73880 0.57352 1.00000
Bi8 Bi 0.71711 0.23866 0.57394 1.00000
Bi9 Bi 0.04049 0.99952 0.86636 1.00000
Bi10 Bi 0.04334 0.49853 0.86725 1.00000
Bi11 Bi 0.54031 0.75068 0.86706 1.00000
Bi12 Bi 0.54525 0.25160 0.86801 1.00000
Bi13 Bi 0.88764 0.50197 0.13491 1.00000
O1 O 0.56321 0.87804 0.21215 1.00000
O2 O 0.56340 0.37972 0.21494 1.00000
O3 O 0.06322 0.87095 0.21256 1.00000
O4 O 0.06845 0.36831 0.21389 1.00000
O5 O 0.80022 0.61027 0.78141 1.00000
O6 O 0.80358 0.10917 0.78035 1.00000
O7 O 0.29965 0.64003 0.78150 1.00000
O8 O 0.30461 0.14090 0.78007 1.00000
O9 O 0.62231 0.85802 0.02641 1.00000
O10 O 0.61072 0.35293 0.01838 1.00000
O11 O 0.12484 0.89251 0.02471 1.00000
O12 O 0.11549 0.39137 0.02322 1.00000
O13 O 0.52110 0.63661 0.24082 1.00000
O14 O 0.52931 0.13224 0.24366 1.00000
O15 O 0.01958 0.61263 0.24300 1.00000
O16 O 0.03232 0.11725 0.23856 1.00000
O17 O 0.98121 0.87090 0.49863 1.00000
O18 O 0.98381 0.37092 0.49890 1.00000
O19 O 0.48124 0.87929 0.49860 1.00000
O20 O 0.48401 0.37925 0.49880 1.00000
O21 O 0.73919 0.85065 0.75271 1.00000
O22 O 0.73922 0.35063 0.75423 1.00000
O23 O 0.23969 0.89950 0.75318 1.00000
O24 O 0.23868 0.40030 0.75314 1.00000
O25 O 0.87545 0.71680 0.11470 1.00000
O26 O 0.84439 0.21228 0.11505 1.00000
O27 O 0.33228 0.53634 0.11426 1.00000
O28 O 0.37430 0.03682 0.11599 1.00000
O29 O 0.10465 0.71951 0.64030 1.00000
O30 O 0.10469 0.21985 0.64027 1.00000
O31 O 0.60572 0.53037 0.64043 1.00000
O32 O 0.60512 0.03040 0.63979 1.00000
O33 O 0.73401 0.78627 0.35481 1.00000
O34 O 0.73752 0.28232 0.35608 1.00000
O35 O 0.23021 0.96494 0.35489 1.00000
O36 O 0.24052 0.46719 0.35675 1.00000
O37 O 0.48432 0.62936 0.49604 1.00000
O38 O 0.48299 0.12972 0.49692 1.00000
O39 O 0.98338 0.62077 0.49635 1.00000
O40 O 0.98394 0.12066 0.49646 1.00000
O41 O 0.70591 0.60821 0.98415 1.00000
O42 O 0.72435 0.10009 0.98419 1.00000
O43 O 0.21393 0.64537 0.98037 1.00000
O44 O 0.21985 0.14736 0.98953 1.00000
O45 O 0.94446 0.79253 0.88585 1.00000
O46 O 0.95079 0.28681 0.88540 1.00000
O47 O 0.44776 0.96162 0.88630 1.00000
O48 O 0.44480 0.45966 0.88544 1.00000
