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NaGaWO5

Alexandria ALEX

Alex-ID: agm005065342 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NaGaWO5
Alex-ID
agm005065342
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
216.29
ų
Cell a
5.7410
Å
Cell b
5.7410
Å
Cell c
7.5227
Å
α angle
105.36
°
β angle
105.36
°
γ angle
104.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaGaWO5
Na
2.00 · 12.5%
Ga
2.00 · 12.5%
W
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2442
eV/atom
Corrected total energy
-120.0918
eV
Raw total energy
-104.3669
eV

Electronic Structure

Indirect band gap
2.8158
eV
Direct band gap
2.8158
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

NaGaWO5

Computed at

2022-07-13 02:26:41.389094

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: agm005065342).

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 agm005065342
data_agm005065342
_cell_length_a     5.74104
_cell_length_b     5.74104
_cell_length_c     7.52269
_cell_angle_alpha  105.35924
_cell_angle_beta   105.35924
_cell_angle_gamma  104.58575
_cell_volume       216.28582
_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
  Na1 Na 0.32510 0.67490 0.25000 1.00000
  Na2 Na 0.67490 0.32510 0.75000 1.00000
  Ga1 Ga 0.68316 0.31684 0.25000 1.00000
  Ga2 Ga 0.31684 0.68316 0.75000 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  W2 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.05884 0.94116 0.25000 1.00000
  O2 O 0.94116 0.05884 0.75000 1.00000
  O3 O 0.88678 0.28611 0.09713 1.00000
  O4 O 0.11322 0.71389 0.90287 1.00000
  O5 O 0.71389 0.11322 0.40287 1.00000
  O6 O 0.28611 0.88678 0.59713 1.00000
  O7 O 0.75989 0.65409 0.40455 1.00000
  O8 O 0.24011 0.34591 0.59545 1.00000
  O9 O 0.34591 0.24011 0.09545 1.00000
  O10 O 0.65409 0.75989 0.90455 1.00000
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