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TlFeWO4

Alexandria ALEX

Alex-ID: agm005050656 · Space group: P2_1/m (#11)

Basic Information

Formula
TlFeWO4
Alex-ID
agm005050656
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
240.04
ų
Cell a
5.6943
Å
Cell b
5.6348
Å
Cell c
9.4416
Å
α angle
90.00
°
β angle
127.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlFeWO4
Tl
2.00 · 14.3%
Fe
2.00 · 14.3%
W
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2577
eV/atom
Formation energy
-1.5229
eV/atom
Corrected total energy
-108.5511
eV
Raw total energy
-88.7648
eV

Electronic Structure

Indirect band gap
1.0439
eV
Direct band gap
1.2924
eV
DOS at Fermi level
-0.0061
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD4_526_spg11

Decomposition

FeWO4 Tl

Computed at

2022-07-16 01:45:44.337618

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: agm005050656).

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 agm005050656
data_agm005050656
_cell_length_a     5.69428
_cell_length_b     5.63478
_cell_length_c     9.44161
_cell_angle_alpha  90.00000
_cell_angle_beta   127.59474
_cell_angle_gamma  90.00000
_cell_volume       240.03646
_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
  Tl1 Tl 0.56904 0.75000 0.86614 1.00000
  Tl2 Tl 0.43096 0.25000 0.13386 1.00000
  Fe1 Fe 0.80983 0.75000 0.46367 1.00000
  Fe2 Fe 0.19017 0.25000 0.53633 1.00000
  W1 W 0.17926 0.75000 0.33975 1.00000
  W2 W 0.82074 0.25000 0.66025 1.00000
  O1 O 0.06393 0.49516 0.66868 1.00000
  O2 O 0.93607 0.99516 0.33132 1.00000
  O3 O 0.93607 0.50484 0.33132 1.00000
  O4 O 0.06393 0.00484 0.66868 1.00000
  O5 O 0.35973 0.75000 0.22711 1.00000
  O6 O 0.64027 0.25000 0.77289 1.00000
  O7 O 0.53024 0.75000 0.58109 1.00000
  O8 O 0.46976 0.25000 0.41891 1.00000
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