Navigation

HEAS Data Platform · Materials Science Database

NaTm2WO6

Alexandria ALEX

Alex-ID: agm002365629 · Space group: C2/m (#12)

Basic Information

Formula
NaTm2WO6
Alex-ID
agm002365629
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.09
ų
Cell a
6.0330
Å
Cell b
6.0179
Å
Cell c
6.0178
Å
α angle
56.66
°
β angle
97.94
°
γ angle
125.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTm2WO6
Na
1.00 · 10.0%
Tm
2.00 · 20.0%
O
6.00 · 60.0%
W
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1059
eV/atom
Formation energy
-3.0547
eV/atom
Corrected total energy
-83.5111
eV
Raw total energy
-74.9464
eV

Electronic Structure

Indirect band gap
2.9531
eV
Direct band gap
3.0560
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

Tm6WO12 Na2WO4 W

Computed at

2019-02-16 15:53:44

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: agm002365629).

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 agm002365629
data_agm002365629
_cell_length_a     6.03296
_cell_length_b     6.01785
_cell_length_c     6.01783
_cell_angle_alpha  56.66435
_cell_angle_beta   97.93996
_cell_angle_gamma  125.97790
_cell_volume       142.09419
_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 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.81571 0.56862 0.75291 1.00000
  Tm2 Tm 0.18429 0.43138 0.24709 1.00000
  O1 O 0.12768 0.98767 0.33966 1.00000
  O2 O 0.37199 0.19211 0.82010 1.00000
  O3 O 0.62801 0.80789 0.17990 1.00000
  O4 O 0.87232 0.01233 0.66034 1.00000
  O5 O 0.12767 0.46734 0.85999 1.00000
  O6 O 0.87233 0.53266 0.14001 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
Get direct link