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Ba2TmWO6

Alexandria ALEX

Alex-ID: agm002229699 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Ba2TmWO6
Alex-ID
agm002229699
Elements
4
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
152.38
ų
Cell a
5.9772
Å
Cell b
6.0333
Å
Cell c
5.9723
Å
α angle
59.72
°
β angle
60.65
°
γ angle
59.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TmWO6
O
6.00 · 60.0%
Tm
1.00 · 10.0%
Ba
2.00 · 20.0%
W
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1748
eV/atom
Corrected total energy
-82.7676
eV
Raw total energy
-74.2028
eV

Electronic Structure

Indirect band gap
1.6494
eV
Direct band gap
1.7106
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Ba2TmWO6

Computed at

2018-07-12 23:56:38

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: agm002229699).

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 agm002229699
data_agm002229699
_cell_length_a     5.97720
_cell_length_b     6.03327
_cell_length_c     5.97234
_cell_angle_alpha  59.72434
_cell_angle_beta   60.64913
_cell_angle_gamma  59.72876
_cell_volume       152.38445
_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
  O1 O 0.74020 0.75949 0.22825 1.00000
  O2 O 0.74049 0.24092 0.75977 1.00000
  O3 O 0.25983 0.24051 0.77175 1.00000
  O4 O 0.25955 0.75908 0.24023 1.00000
  O5 O 0.26486 0.23449 0.24688 1.00000
  O6 O 0.73518 0.76551 0.75311 1.00000
  Tm1 Tm 0.00002 0.50000 0.50000 1.00000
  Ba1 Ba 0.74969 0.24966 0.25033 1.00000
  Ba2 Ba 0.25035 0.75034 0.74967 1.00000
  W1 W 0.50002 1.00000 0.00000 1.00000
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