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NaTm(WO4)2

Alexandria ALEX

Alex-ID: agm013675009 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
NaTm(WO4)2
Alex-ID
agm013675009
Elements
4
Sites
24
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
312.75
ų
Cell a
5.2034
Å
Cell b
5.7680
Å
Cell c
10.4369
Å
α angle
90.00
°
β angle
93.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTm(WO4)2
Na
2.00 · 8.3%
Tm
2.00 · 8.3%
W
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-2.6396
eV/atom
Corrected total energy
-206.0753
eV
Raw total energy
-177.4347
eV

Electronic Structure

Indirect band gap
3.7398
eV
Direct band gap
3.8085
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1894_spg13

Decomposition

NaTm(WO4)2

Computed at

2024-12-29 01:50:38

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: agm013675009).

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 agm013675009
data_agm013675009
_cell_length_a     5.20340
_cell_length_b     5.76795
_cell_length_c     10.43694
_cell_angle_alpha  90.00000
_cell_angle_beta   93.21465
_cell_angle_gamma  90.00000
_cell_volume       312.75066
_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 0.25000 0.67823 0.50000 1.00000
  Na2 Na 0.75000 0.32177 0.50000 1.00000
  Tm1 Tm 0.25000 0.71289 0.00000 1.00000
  Tm2 Tm 0.75000 0.28711 0.00000 1.00000
  W1 W 0.72989 0.82429 0.24536 1.00000
  W2 W 0.27011 0.17571 0.75464 1.00000
  W3 W 0.77011 0.82429 0.75464 1.00000
  W4 W 0.22989 0.17571 0.24536 1.00000
  O1 O 0.37394 0.36722 0.36073 1.00000
  O2 O 0.62606 0.63278 0.63927 1.00000
  O3 O 0.12606 0.36722 0.63927 1.00000
  O4 O 0.87394 0.63278 0.36073 1.00000
  O5 O 0.42220 0.89595 0.33153 1.00000
  O6 O 0.57780 0.10405 0.66847 1.00000
  O7 O 0.07780 0.89595 0.66847 1.00000
  O8 O 0.92220 0.10405 0.33153 1.00000
  O9 O 0.01099 0.91117 0.12962 1.00000
  O10 O 0.98901 0.08883 0.87038 1.00000
  O11 O 0.48901 0.91117 0.87038 1.00000
  O12 O 0.51099 0.08883 0.12962 1.00000
  O13 O 0.10194 0.38894 0.11862 1.00000
  O14 O 0.89806 0.61106 0.88138 1.00000
  O15 O 0.39806 0.38894 0.88138 1.00000
  O16 O 0.60194 0.61106 0.11862 1.00000
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