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NdTa4O11

Alexandria ALEX

Alex-ID: agm021844481 · Space group: P6_322 (#182)

Alexandria Database API

Basic Information

Formula
NdTa4O11
Alex-ID
agm021844481
Elements
3
Sites
32
Space group
P6_322 (#182)
Crystal system
hexagonal
Volume
427.85
ų
Cell a
6.2997
Å
Cell b
6.2997
Å
Cell c
12.4734
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTa4O11
Nd
2.00 · 6.3%
Ta
8.00 · 25.0%
O
22.00 · 68.8%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-3.4228
eV/atom
Corrected total energy
-322.9769
eV
Raw total energy
-307.5265
eV

Electronic Structure

Indirect band gap
0.0356
eV
Direct band gap
0.0700
eV
DOS at Fermi level
10.8158
Total magnetisation
1.4918
μB

Additional Information

Prototype ID

AB4C11_12_spg182

Decomposition

NdTa7O19 NdTa3O9 Ta

Computed at

2025-01-05 21:10:40

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: agm021844481).

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 agm021844481
data_agm021844481
_cell_length_a     6.29967
_cell_length_b     6.29967
_cell_length_c     12.47337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.19436
_cell_volume       427.85428
_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 0.33337 0.66663 0.25000 1.00000
  Nd2 Nd 0.66663 0.33337 0.75000 1.00000
  Ta1 Ta 1.00000 0.64453 0.50006 1.00000
  Ta2 Ta 0.35547 0.00000 0.99994 1.00000
  Ta3 Ta 0.64453 1.00000 0.49994 1.00000
  Ta4 Ta 0.35726 0.35726 0.50000 1.00000
  Ta5 Ta 0.00000 0.35547 0.00006 1.00000
  Ta6 Ta 0.64274 0.64274 0.00000 1.00000
  Ta7 Ta 0.33376 0.66624 0.75000 1.00000
  Ta8 Ta 0.66624 0.33376 0.25000 1.00000
  O1 O 0.00004 0.24349 0.49994 1.00000
  O2 O 0.24349 0.00004 0.50006 1.00000
  O3 O 0.75262 0.75262 0.50000 1.00000
  O4 O 0.99996 0.75651 0.99994 1.00000
  O5 O 0.75651 0.99996 0.00006 1.00000
  O6 O 0.24738 0.24738 0.00000 1.00000
  O7 O 0.62126 0.56987 0.15731 1.00000
  O8 O 0.94801 0.37932 0.15712 1.00000
  O9 O 0.43002 0.05151 0.15712 1.00000
  O10 O 0.37932 0.94801 0.84288 1.00000
  O11 O 0.05151 0.43002 0.84288 1.00000
  O12 O 0.56987 0.62126 0.84269 1.00000
  O13 O 0.37874 0.43013 0.65731 1.00000
  O14 O 0.05199 0.62068 0.65712 1.00000
  O15 O 0.56998 0.94849 0.65712 1.00000
  O16 O 0.62068 0.05199 0.34288 1.00000
  O17 O 0.94849 0.56998 0.34288 1.00000
  O18 O 0.43013 0.37874 0.34269 1.00000
  O19 O 0.33272 0.66644 0.46343 1.00000
  O20 O 0.66644 0.33272 0.53657 1.00000
  O21 O 0.66728 0.33356 0.96343 1.00000
  O22 O 0.33356 0.66728 0.03657 1.00000
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