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NdTa2O6

Alexandria ALEX

Alex-ID: agm005709223 · Space group: C2/m (#12)

Basic Information

Formula
NdTa2O6
Alex-ID
agm005709223
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.70
ų
Cell a
3.8804
Å
Cell b
7.5039
Å
Cell c
6.1337
Å
α angle
99.76
°
β angle
108.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTa2O6
Nd
1.00 · 11.1%
Ta
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2015
eV/atom
Formation energy
-3.3008
eV/atom
Corrected total energy
-87.9345
eV
Raw total energy
-83.7207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
3.9646
Total magnetisation
1.0203
μB

Additional Information

Prototype ID

AB2C6_127_spg12

Decomposition

NdTa3O9 NdTaO4 Ta

Computed at

2023-07-09 02:22:25.742116

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: agm005709223).

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 agm005709223
data_agm005709223
_cell_length_a     3.88038
_cell_length_b     7.50391
_cell_length_c     6.13370
_cell_angle_alpha  99.75871
_cell_angle_beta   108.44029
_cell_angle_gamma  90.00001
_cell_volume       166.70448
_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
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Ta1 Ta 0.25561 0.18314 0.51122 1.00000
  Ta2 Ta 0.74439 0.81686 0.48878 1.00000
  O1 O 0.12654 0.28864 0.25308 1.00000
  O2 O 0.23112 0.89670 0.46224 1.00000
  O3 O 0.76888 0.10330 0.53776 1.00000
  O4 O 0.39784 0.35487 0.79569 1.00000
  O5 O 0.60216 0.64513 0.20431 1.00000
  O6 O 0.87346 0.71136 0.74692 1.00000
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