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HEAS Data Platform · Materials Science Database

TmWO5

Alexandria ALEX

Alex-ID: agm005807074 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
TmWO5
Alex-ID
agm005807074
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
103.13
ų
Cell a
3.8373
Å
Cell b
5.5828
Å
Cell c
5.5828
Å
α angle
72.35
°
β angle
69.90
°
γ angle
69.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmWO5
Tm
1.00 · 14.3%
W
1.00 · 14.3%
O
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1639
eV/atom
Formation energy
-2.6178
eV/atom
Corrected total energy
-60.5401
eV
Raw total energy
-52.6776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
2.1019
Total magnetisation
1.0292
μB

Additional Information

Prototype ID

ABC5_522_spg71

Decomposition

Tm2WO6 WO5 WO3

Computed at

2023-07-14 20:42:33.058642

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: agm005807074).

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 agm005807074
data_agm005807074
_cell_length_a     3.83730
_cell_length_b     5.58283
_cell_length_c     5.58283
_cell_angle_alpha  72.34893
_cell_angle_beta   69.90076
_cell_angle_gamma  69.90076
_cell_volume       103.12697
_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
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.76625 0.23378 0.23378 1.00000
  O2 O 0.00000 0.29692 0.70308 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 1.00000 0.70308 0.29692 1.00000
  O5 O 0.23375 0.76622 0.76622 1.00000
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