Nd7Ta3(W2O15)2

Alexandria ALEX

Alex-ID: agm008720116 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Nd7Ta3(W2O15)2

Alex-ID

agm008720116

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

581.73

Å³

Cell a

6.8441

Cell b

10.1582

Cell c

10.1578

α angle

115.23

β angle

102.99

γ angle

102.58

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd7Ta3(W2O15)2

7.00 · 15.9%

3.00 · 6.8%

4.00 · 9.1%

30.00 · 68.2%

Energy & Stability

Energy above hull

0.0227

eV/atom

Formation energy

-3.2058

eV/atom

Corrected total energy

-410.5786

Raw total energy

-372.1058

Electronic Structure

Indirect band gap

3.4838

Direct band gap

3.5047

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C7D30_0_spg2

Decomposition

Nd2W2O9 NdTaO4

Computed at

2025-01-06 15:57:21

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: agm008720116).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008720116
data_agm008720116
_cell_length_a     6.84410
_cell_length_b     10.15823
_cell_length_c     10.15780
_cell_angle_alpha  115.23213
_cell_angle_beta   102.98927
_cell_angle_gamma  102.58451
_cell_volume       581.72767
_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 0.64252 0.76434 0.19875 1.00000
  Nd2 Nd 0.88247 0.43828 0.23411 1.00000
  Nd3 Nd 0.44998 0.80478 0.56404 1.00000
  Nd4 Nd 0.35748 0.23566 0.80125 1.00000
  Nd5 Nd 0.11753 0.56172 0.76589 1.00000
  Nd6 Nd 0.55002 0.19522 0.43596 1.00000
  Nd7 Nd 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.00000 0.00000 1.00000
  Ta2 Ta 0.84788 0.21312 0.83018 1.00000
  Ta3 Ta 0.15212 0.78688 0.16982 1.00000
  W1 W 0.63861 0.62266 0.78902 1.00000
  W2 W 0.01297 0.16444 0.37481 1.00000
  W3 W 0.36139 0.37734 0.21098 1.00000
  W4 W 0.98703 0.83556 0.62519 1.00000
  O1 O 0.06525 0.28213 0.06163 1.00000
  O2 O 0.77908 0.77632 0.71794 1.00000
  O3 O 0.00141 0.94513 0.22148 1.00000
  O4 O 0.93475 0.71787 0.93837 1.00000
  O5 O 0.22092 0.22368 0.28206 1.00000
  O6 O 0.99859 0.05487 0.77852 1.00000
  O7 O 0.72722 0.34095 0.96073 1.00000
  O8 O 0.39026 0.61786 0.66119 1.00000
  O9 O 0.77569 0.04492 0.38705 1.00000
  O10 O 0.27278 0.65905 0.03927 1.00000
  O11 O 0.60974 0.38214 0.33881 1.00000
  O12 O 0.22431 0.95508 0.61295 1.00000
  O13 O 0.05866 0.33749 0.79628 1.00000
  O14 O 0.71362 0.46427 0.65796 1.00000
  O15 O 0.24697 0.19647 0.53424 1.00000
  O16 O 0.94134 0.66251 0.20372 1.00000
  O17 O 0.28638 0.53573 0.34204 1.00000
  O18 O 0.75303 0.80353 0.46576 1.00000
  O19 O 0.61245 0.14549 0.65116 1.00000
  O20 O 0.48723 0.50982 0.85795 1.00000
  O21 O 0.96981 0.34694 0.48481 1.00000
  O22 O 0.38755 0.85451 0.34884 1.00000
  O23 O 0.51277 0.49018 0.14205 1.00000
  O24 O 0.03019 0.65306 0.51519 1.00000
  O25 O 0.78956 0.14072 0.17227 1.00000
  O26 O 0.63707 0.02679 0.85425 1.00000
  O27 O 0.61313 0.82441 0.96790 1.00000
  O28 O 0.21044 0.85928 0.82773 1.00000
  O29 O 0.36293 0.97321 0.14575 1.00000
  O30 O 0.38687 0.17559 0.03210 1.00000

Get direct link