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AcTb3(BO3)4

Alexandria ALEX

Alex-ID: agm004707331 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
AcTb3(BO3)4
Alex-ID
agm004707331
Elements
4
Sites
20
Space group
R32 (#155)
Crystal system
trigonal
Volume
266.90
ų
Cell a
6.6159
Å
Cell b
6.6159
Å
Cell c
6.6159
Å
α angle
102.11
°
β angle
102.11
°
γ angle
102.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb3(BO3)4
Ac
1.00 · 5.0%
Tb
3.00 · 15.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-3.5134
eV/atom
Corrected total energy
-174.4819
eV
Raw total energy
-166.0544
eV

Electronic Structure

Indirect band gap
4.4320
eV
Direct band gap
4.4320
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_100_spg155

Decomposition

AcBO3 TbBO3

Computed at

2022-07-03 10:49:11.261466

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: agm004707331).

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 agm004707331
data_agm004707331
_cell_length_a     6.61586
_cell_length_b     6.61586
_cell_length_c     6.61586
_cell_angle_alpha  102.10980
_cell_angle_beta   102.10980
_cell_angle_gamma  102.10980
_cell_volume       266.89550
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.53850 0.46150 0.00000 1.00000
  Tb2 Tb 0.46150 0.00000 0.53850 1.00000
  Tb3 Tb 0.00000 0.53850 0.46150 1.00000
  B1 B 0.95953 0.04047 0.50000 1.00000
  B2 B 0.04047 0.50000 0.95953 1.00000
  B3 B 0.50000 0.95953 0.04047 1.00000
  B4 B 0.50000 0.50000 0.50000 1.00000
  O1 O 0.50000 0.36511 0.63489 1.00000
  O2 O 0.90546 0.50000 0.09454 1.00000
  O3 O 0.09454 0.90546 0.50000 1.00000
  O4 O 0.50000 0.09454 0.90546 1.00000
  O5 O 0.37366 0.97253 0.18298 1.00000
  O6 O 0.18298 0.37366 0.97253 1.00000
  O7 O 0.97253 0.18298 0.37366 1.00000
  O8 O 0.62634 0.81702 0.02747 1.00000
  O9 O 0.02747 0.62634 0.81702 1.00000
  O10 O 0.81702 0.02747 0.62634 1.00000
  O11 O 0.63489 0.50000 0.36511 1.00000
  O12 O 0.36511 0.63489 0.50000 1.00000
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