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TbAl2B2O7

Alexandria ALEX

Alex-ID: agm002199712 · Space group: C2 (#5)

Basic Information

Formula
TbAl2B2O7
Alex-ID
agm002199712
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
159.67
ų
Cell a
4.7107
Å
Cell b
4.7107
Å
Cell c
8.5714
Å
α angle
77.34
°
β angle
77.34
°
γ angle
60.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbAl2B2O7
B
2.00 · 16.7%
Tb
1.00 · 8.3%
Al
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2268
eV/atom
Formation energy
-3.1007
eV/atom
Corrected total energy
-97.3946
eV
Raw total energy
-92.4785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0524
eV
DOS at Fermi level
1.2083
Total magnetisation
0.6483
μB

Additional Information

Prototype ID

AB2C2D7_6_spg155

Decomposition

Al5BO9 Al4B2O9 B6O TbBO3

Computed at

2018-07-16 22:28:30

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: agm002199712).

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 agm002199712
data_agm002199712
_cell_length_a     4.71066
_cell_length_b     4.71066
_cell_length_c     8.57138
_cell_angle_alpha  77.33596
_cell_angle_beta   77.33596
_cell_angle_gamma  60.20294
_cell_volume       159.66785
_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
  B1 B 0.27754 0.27057 0.20491 1.00000
  B2 B 0.72943 0.72246 0.79509 1.00000
  Tb1 Tb 0.98774 0.01226 1.00000 1.00000
  Al1 Al 0.41793 0.42481 0.70163 1.00000
  Al2 Al 0.57519 0.58207 0.29837 1.00000
  O1 O 0.44169 0.69380 0.81651 1.00000
  O2 O 0.72194 0.02411 0.77996 1.00000
  O3 O 0.02714 0.43494 0.78270 1.00000
  O4 O 0.47425 0.52575 0.50000 1.00000
  O5 O 0.56506 0.97286 0.21730 1.00000
  O6 O 0.97589 0.27806 0.22004 1.00000
  O7 O 0.30620 0.55831 0.18349 1.00000
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