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NdTa(HO3)2

Alexandria ALEX

Alex-ID: agm007483746 · Space group: P1 (#1)

Basic Information

Formula
NdTa(HO3)2
Alex-ID
agm007483746
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
126.28
ų
Cell a
4.9853
Å
Cell b
5.2484
Å
Cell c
6.0307
Å
α angle
68.20
°
β angle
65.96
°
γ angle
64.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTa(HO3)2
Nd
1.00 · 10.0%
Ta
1.00 · 10.0%
H
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
-2.5044
eV/atom
Corrected total energy
-77.8974
eV
Raw total energy
-73.6836
eV

Electronic Structure

Indirect band gap
3.4361
eV
Direct band gap
3.5239
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0037
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

NdTa3O9 NdTaO4 NdO5 H2O

Computed at

2024-05-29 05:05:48.626756

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: agm007483746).

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 agm007483746
data_agm007483746
_cell_length_a     4.98527
_cell_length_b     5.24842
_cell_length_c     6.03069
_cell_angle_alpha  68.20090
_cell_angle_beta   65.95705
_cell_angle_gamma  64.44005
_cell_volume       126.28325
_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 0.80017 0.83284 0.54145 1.00000
  Ta1 Ta 0.32590 0.28812 0.09019 1.00000
  H1 H 0.72827 0.47540 0.28950 1.00000
  H2 H 0.91812 0.98840 0.88896 1.00000
  O1 O 0.20229 0.96560 0.22110 1.00000
  O2 O 0.89957 0.53373 0.27992 1.00000
  O3 O 0.53335 0.25863 0.29890 1.00000
  O4 O 0.72985 0.10074 0.83262 1.00000
  O5 O 0.19631 0.52272 0.75898 1.00000
  O6 O 0.32778 0.69543 0.81358 1.00000
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