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NdTeO5

Alexandria ALEX

Alex-ID: agm003758331 · Space group: C2/c (#15)

Basic Information

Formula
NdTeO5
Alex-ID
agm003758331
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
217.85
ų
Cell a
5.6975
Å
Cell b
5.6975
Å
Cell c
7.7985
Å
α angle
70.09
°
β angle
70.09
°
γ angle
71.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTeO5
Nd
2.00 · 14.3%
Te
2.00 · 14.3%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-2.2009
eV/atom
Corrected total energy
-96.2222
eV
Raw total energy
-89.1993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0331
eV
DOS at Fermi level
4.1304
Total magnetisation
2.0638
μB

Additional Information

Prototype ID

ABC5_459_spg15

Decomposition

TeO3 NdO5 Nd2TeO6

Computed at

2022-04-19 19:04:18.489025

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: agm003758331).

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 agm003758331
data_agm003758331
_cell_length_a     5.69749
_cell_length_b     5.69749
_cell_length_c     7.79852
_cell_angle_alpha  70.08618
_cell_angle_beta   70.08618
_cell_angle_gamma  71.44728
_cell_volume       217.85140
_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 0.54475 0.45525 0.25000 1.00000
  Nd2 Nd 0.45525 0.54475 0.75000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.00000 0.50000 1.00000
  O1 O 0.78945 0.76206 0.11359 1.00000
  O2 O 0.27836 0.70607 0.46919 1.00000
  O3 O 0.76206 0.78945 0.61359 1.00000
  O4 O 0.92028 0.07972 0.25000 1.00000
  O5 O 0.29393 0.72164 0.03081 1.00000
  O6 O 0.70607 0.27836 0.96919 1.00000
  O7 O 0.07972 0.92028 0.75000 1.00000
  O8 O 0.23794 0.21055 0.38641 1.00000
  O9 O 0.72164 0.29393 0.53081 1.00000
  O10 O 0.21055 0.23794 0.88641 1.00000
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