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TmAl(BiO3)2

Alexandria ALEX

Alex-ID: agm004969476 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
TmAl(BiO3)2
Alex-ID
agm004969476
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
258.26
ų
Cell a
5.5290
Å
Cell b
5.8369
Å
Cell c
8.0026
Å
α angle
90.00
°
β angle
90.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAl(BiO3)2
Tm
2.00 · 10.0%
Al
2.00 · 10.0%
Bi
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-2.6338
eV/atom
Corrected total energy
-144.1323
eV
Raw total energy
-135.7049
eV

Electronic Structure

Indirect band gap
2.7613
eV
Direct band gap
2.7972
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_751_spg14

Decomposition

Tm2O3 Bi2O3 Tm3Al5O12

Computed at

2022-07-29 06:36:47.725445

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: agm004969476).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004969476
data_agm004969476
_cell_length_a     5.52899
_cell_length_b     5.83691
_cell_length_c     8.00256
_cell_angle_alpha  90.00000
_cell_angle_beta   90.21742
_cell_angle_gamma  90.00000
_cell_volume       258.25875
_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
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00982 0.95449 0.24614 1.00000
  Bi2 Bi 0.50982 0.54551 0.74614 1.00000
  Bi3 Bi 0.99018 0.04551 0.75386 1.00000
  Bi4 Bi 0.49018 0.45449 0.25386 1.00000
  O1 O 0.32634 0.71410 0.05393 1.00000
  O2 O 0.82634 0.78590 0.55393 1.00000
  O3 O 0.67366 0.28590 0.94607 1.00000
  O4 O 0.17366 0.21410 0.44607 1.00000
  O5 O 0.29276 0.67882 0.45314 1.00000
  O6 O 0.79276 0.82118 0.95314 1.00000
  O7 O 0.70724 0.32118 0.54686 1.00000
  O8 O 0.20724 0.17882 0.04686 1.00000
  O9 O 0.89614 0.53447 0.26784 1.00000
  O10 O 0.39614 0.96553 0.76784 1.00000
  O11 O 0.10386 0.46553 0.73216 1.00000
  O12 O 0.60386 0.03447 0.23216 1.00000
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