Navigation

HEAS Data Platform · Materials Science Database

Tb3TaO7

Alexandria ALEX

Alex-ID: agm012967604 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Tb3TaO7
Alex-ID
agm012967604
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
302.08
ų
Cell a
6.3991
Å
Cell b
6.5251
Å
Cell c
7.6223
Å
α angle
106.74
°
β angle
89.74
°
γ angle
97.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3TaO7
Tb
6.00 · 27.3%
Ta
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.8627
eV/atom
Corrected total energy
-205.8933
eV
Raw total energy
-196.0612
eV

Electronic Structure

Indirect band gap
3.5817
eV
Direct band gap
3.5943
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_25_spg2

Decomposition

Tb3TaO7

Computed at

2024-12-20 04:53:19

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: agm012967604).

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 agm012967604
data_agm012967604
_cell_length_a     6.39907
_cell_length_b     6.52509
_cell_length_c     7.62229
_cell_angle_alpha  106.74247
_cell_angle_beta   89.74295
_cell_angle_gamma  97.36479
_cell_volume       302.08300
_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
  Tb1 Tb 0.73771 0.46290 0.11580 1.00000
  Tb2 Tb 0.73475 0.45390 0.60783 1.00000
  Tb3 Tb 0.54620 0.99257 0.75048 1.00000
  Tb4 Tb 0.45380 0.00743 0.24952 1.00000
  Tb5 Tb 0.26525 0.54610 0.39217 1.00000
  Tb6 Tb 0.26229 0.53710 0.88420 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  O1 O 0.70910 0.06889 0.48311 1.00000
  O2 O 0.92131 0.67878 0.94721 1.00000
  O3 O 0.70864 0.07154 0.05073 1.00000
  O4 O 0.92474 0.67110 0.39592 1.00000
  O5 O 0.91503 0.96157 0.73973 1.00000
  O6 O 0.55702 0.34798 0.83506 1.00000
  O7 O 0.54115 0.36171 0.34101 1.00000
  O8 O 0.45885 0.63829 0.65899 1.00000
  O9 O 0.44298 0.65202 0.16494 1.00000
  O10 O 0.08497 0.03843 0.26027 1.00000
  O11 O 0.07526 0.32890 0.60408 1.00000
  O12 O 0.29136 0.92846 0.94927 1.00000
  O13 O 0.07869 0.32122 0.05279 1.00000
  O14 O 0.29090 0.93111 0.51689 1.00000
Get direct link