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SrTbFeWO6

Alexandria ALEX

Alex-ID: agm011294740 · Space group: P1 (#1)

Basic Information

Formula
SrTbFeWO6
Alex-ID
agm011294740
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
258.95
ų
Cell a
5.5644
Å
Cell b
5.7763
Å
Cell c
8.0577
Å
α angle
90.92
°
β angle
90.41
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTbFeWO6
Sr
2.00 · 10.0%
Tb
2.00 · 10.0%
Fe
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-2.8036
eV/atom
Corrected total energy
-171.0455
eV
Raw total energy
-148.4500
eV

Electronic Structure

Indirect band gap
2.3615
eV
Direct band gap
2.4477
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9935
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Tb3WO7 Tb2WO6 Sr2FeWO6 FeO W

Computed at

2024-05-05 02:09:06.886200

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: agm011294740).

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 agm011294740
data_agm011294740
_cell_length_a     5.56435
_cell_length_b     5.77628
_cell_length_c     8.05772
_cell_angle_alpha  90.91913
_cell_angle_beta   90.40657
_cell_angle_gamma  90.03461
_cell_volume       258.94528
_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
  Sr1 Sr 0.50971 0.54355 0.74918 1.00000
  Sr2 Sr 0.00654 0.95317 0.25292 1.00000
  Tb1 Tb 0.97958 0.07155 0.76226 1.00000
  Tb2 Tb 0.47974 0.44206 0.24804 1.00000
  Fe1 Fe 0.49864 0.99434 0.49923 1.00000
  Fe2 Fe 0.99702 0.50649 0.00266 1.00000
  W1 W 0.00170 0.50175 0.50153 1.00000
  W2 W 0.49564 0.99717 0.99853 1.00000
  O1 O 0.57813 0.04865 0.24004 1.00000
  O2 O 0.08485 0.45271 0.74444 1.00000
  O3 O 0.21255 0.19191 0.03654 1.00000
  O4 O 0.73259 0.27624 0.55135 1.00000
  O5 O 0.21188 0.24345 0.43731 1.00000
  O6 O 0.70419 0.27956 0.94977 1.00000
  O7 O 0.87372 0.53113 0.26099 1.00000
  O8 O 0.37256 0.97083 0.75723 1.00000
  O9 O 0.31024 0.69117 0.44086 1.00000
  O10 O 0.79125 0.82212 0.94759 1.00000
  O11 O 0.32092 0.69304 0.05558 1.00000
  O12 O 0.83856 0.78912 0.56397 1.00000
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