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NbAgWO7

Alexandria ALEX

Alex-ID: agm005282055 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
NbAgWO7
Alex-ID
agm005282055
Elements
4
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
293.54
ų
Cell a
7.4761
Å
Cell b
7.4761
Å
Cell c
7.4761
Å
α angle
121.16
°
β angle
119.66
°
γ angle
89.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAgWO7
Nb
2.00 · 10.0%
Ag
2.00 · 10.0%
W
2.00 · 10.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.1460
eV/atom
Formation energy
-1.9000
eV/atom
Corrected total energy
-159.1638
eV
Raw total energy
-140.6298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
6.6383
Total magnetisation
2.2910
μB

Additional Information

Prototype ID

ABCD7_6_spg74

Decomposition

Nb2O5 AgO AgO5 WO3

Computed at

2023-05-08 13:26:00.153184

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: agm005282055).

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 agm005282055
data_agm005282055
_cell_length_a     7.47615
_cell_length_b     7.47615
_cell_length_c     7.47615
_cell_angle_alpha  121.16417
_cell_angle_beta   119.65988
_cell_angle_gamma  89.29283
_cell_volume       293.54494
_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
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  W1 W 0.50000 0.00000 0.00000 1.00000
  W2 W 0.50000 0.50000 0.50000 1.00000
  O1 O 0.92461 0.17461 0.75000 1.00000
  O2 O 0.07539 0.82539 0.25000 1.00000
  O3 O 0.55567 0.80567 0.75000 1.00000
  O4 O 0.18569 0.43569 0.75000 1.00000
  O5 O 0.56223 0.81643 0.12130 1.00000
  O6 O 0.19513 0.44093 0.37870 1.00000
  O7 O 0.56223 0.44093 0.74580 1.00000
  O8 O 0.19513 0.81643 0.75420 1.00000
  O9 O 0.44433 0.19433 0.25000 1.00000
  O10 O 0.81431 0.56431 0.25000 1.00000
  O11 O 0.43777 0.18357 0.87870 1.00000
  O12 O 0.80487 0.55907 0.62130 1.00000
  O13 O 0.43777 0.55907 0.25420 1.00000
  O14 O 0.80487 0.18357 0.24580 1.00000
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