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NaMoAs2WO11

Alexandria ALEX

Alex-ID: agm010862891 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
NaMoAs2WO11
Alex-ID
agm010862891
Elements
5
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
235.53
ų
Cell a
5.5169
Å
Cell b
5.5169
Å
Cell c
8.2779
Å
α angle
79.22
°
β angle
100.78
°
γ angle
105.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMoAs2WO11
Na
1.00 · 6.3%
Mo
1.00 · 6.3%
As
2.00 · 12.5%
W
1.00 · 6.3%
O
11.00 · 68.8%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-1.9355
eV/atom
Corrected total energy
-119.9099
eV
Raw total energy
-104.3027
eV

Electronic Structure

Indirect band gap
2.4922
eV
Direct band gap
2.6574
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABCD2E11_1_spg8

Decomposition

NaMo3As3O16 Na7As11O31 MoAs2O7 NaMoAsO5 WO3

Computed at

2025-03-29 17:34:41

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: agm010862891).

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 agm010862891
data_agm010862891
_cell_length_a     5.51685
_cell_length_b     5.51685
_cell_length_c     8.27794
_cell_angle_alpha  79.21692
_cell_angle_beta   100.78308
_cell_angle_gamma  105.92494
_cell_volume       235.52707
_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 0.49779 0.50221 0.99704 1.00000
  Mo1 Mo 0.85319 0.14681 0.77540 1.00000
  As1 As 0.24833 0.75167 0.66474 1.00000
  As2 As 0.75069 0.24931 0.33526 1.00000
  W1 W 0.14285 0.85715 0.21490 1.00000
  O1 O 0.69508 0.30492 0.86342 1.00000
  O2 O 0.31795 0.68205 0.14990 1.00000
  O3 O 0.17167 0.44348 0.76619 1.00000
  O4 O 0.55652 0.82833 0.76619 1.00000
  O5 O 0.83487 0.55850 0.23039 1.00000
  O6 O 0.44150 0.16513 0.23039 1.00000
  O7 O 0.00605 0.99395 0.00870 1.00000
  O8 O 0.06310 0.93690 0.68940 1.00000
  O9 O 0.93676 0.06324 0.31658 1.00000
  O10 O 0.72743 0.27257 0.53313 1.00000
  O11 O 0.25545 0.74455 0.45850 1.00000
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