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Ba6Sr2Tm(WO6)3

Alexandria ALEX

Alex-ID: agm010919084 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba6Sr2Tm(WO6)3
Alex-ID
agm010919084
Elements
5
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
482.61
ų
Cell a
10.5657
Å
Cell b
10.5657
Å
Cell c
6.0452
Å
α angle
73.80
°
β angle
73.80
°
γ angle
48.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Sr2Tm(WO6)3
Ba
6.00 · 20.0%
Sr
2.00 · 6.7%
Tm
1.00 · 3.3%
W
3.00 · 10.0%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-3.0197
eV/atom
Corrected total energy
-238.0861
eV
Raw total energy
-212.3919
eV

Electronic Structure

Indirect band gap
1.9912
eV
Direct band gap
1.9963
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C3D6E18_8_spg12

Decomposition

Ba2TmWO6 Ba2SrWO6

Computed at

2024-09-22 12:29:40.834986

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: agm010919084).

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 agm010919084
data_agm010919084
_cell_length_a     10.56565
_cell_length_b     10.56565
_cell_length_c     6.04522
_cell_angle_alpha  73.79827
_cell_angle_beta   73.79827
_cell_angle_gamma  48.69858
_cell_volume       482.61478
_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
  Ba1 Ba 0.91062 0.40971 0.84291 1.00000
  Ba2 Ba 0.24877 0.75123 0.50000 1.00000
  Ba3 Ba 0.59029 0.08938 0.15709 1.00000
  Ba4 Ba 0.75123 0.24877 0.50000 1.00000
  Ba5 Ba 0.08938 0.59029 0.15709 1.00000
  Ba6 Ba 0.40971 0.91062 0.84291 1.00000
  Sr1 Sr 0.16824 0.16824 0.33308 1.00000
  Sr2 Sr 0.83176 0.83176 0.66692 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.33706 0.33706 0.65811 1.00000
  W3 W 0.66294 0.66294 0.34189 1.00000
  O1 O 0.88234 0.43688 0.33650 1.00000
  O2 O 0.24260 0.75740 0.00000 1.00000
  O3 O 0.56312 0.11766 0.66350 1.00000
  O4 O 0.75740 0.24260 0.00000 1.00000
  O5 O 0.11766 0.56312 0.66350 1.00000
  O6 O 0.43688 0.88234 0.33650 1.00000
  O7 O 0.74930 0.74930 0.07406 1.00000
  O8 O 0.42570 0.42570 0.37100 1.00000
  O9 O 0.09460 0.09460 0.72993 1.00000
  O10 O 0.90540 0.90540 0.27007 1.00000
  O11 O 0.57430 0.57430 0.62900 1.00000
  O12 O 0.25070 0.25070 0.92594 1.00000
  O13 O 0.05850 0.05850 0.21204 1.00000
  O14 O 0.72041 0.72041 0.55294 1.00000
  O15 O 0.40408 0.40408 0.85982 1.00000
  O16 O 0.94150 0.94150 0.78796 1.00000
  O17 O 0.59592 0.59592 0.14018 1.00000
  O18 O 0.27959 0.27959 0.44706 1.00000
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