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HEAS Data Platform · Materials Science Database

Tb2Nb2Cl2O7

Alexandria ALEX

Alex-ID: agm008590989 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb2Nb2Cl2O7
Alex-ID
agm008590989
Elements
4
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.97
ų
Cell a
7.9537
Å
Cell b
7.9537
Å
Cell c
6.9188
Å
α angle
66.77
°
β angle
113.23
°
γ angle
151.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nb2Cl2O7
Tb
2.00 · 15.4%
Nb
2.00 · 15.4%
Cl
2.00 · 15.4%
O
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-3.2814
eV/atom
Corrected total energy
-109.2772
eV
Raw total energy
-104.3612
eV

Electronic Structure

Indirect band gap
2.3996
eV
Direct band gap
2.4276
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D7_11_spg12

Decomposition

TbNbO4 TbCl3 Nb3ClO7

Computed at

2025-02-21 18:18:27

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: agm008590989).

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 agm008590989
data_agm008590989
_cell_length_a     7.95375
_cell_length_b     7.95375
_cell_length_c     6.91879
_cell_angle_alpha  66.76713
_cell_angle_beta   113.23287
_cell_angle_gamma  151.46747
_cell_volume       190.96798
_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 0.69630 0.30370 0.15943 1.00000
  Tb2 Tb 0.30370 0.69630 0.84057 1.00000
  Nb1 Nb 0.03485 0.96515 0.80068 1.00000
  Nb2 Nb 0.96515 0.03485 0.19932 1.00000
  Cl1 Cl 0.31770 0.68230 0.43327 1.00000
  Cl2 Cl 0.68230 0.31770 0.56673 1.00000
  O1 O 0.55253 0.44747 0.85152 1.00000
  O2 O 0.44747 0.55253 0.14848 1.00000
  O3 O 0.08219 0.91781 0.16108 1.00000
  O4 O 0.00000 0.00000 0.50000 1.00000
  O5 O 0.17991 0.82009 0.94472 1.00000
  O6 O 0.91781 0.08219 0.83892 1.00000
  O7 O 0.82009 0.17991 0.05528 1.00000
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