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KTbMgWO6

Alexandria ALEX

Alex-ID: agm011316699 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
KTbMgWO6
Alex-ID
agm011316699
Elements
5
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
252.03
ų
Cell a
5.6445
Å
Cell b
5.5153
Å
Cell c
8.0960
Å
α angle
89.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTbMgWO6
K
2.00 · 10.0%
Tb
2.00 · 10.0%
Mg
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-2.8738
eV/atom
Corrected total energy
-157.5391
eV
Raw total energy
-140.4097
eV

Electronic Structure

Indirect band gap
3.5933
eV
Direct band gap
3.6366
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_53_spg4

Decomposition

Tb2WO6 K2WO4 MgO

Computed at

2024-11-02 16:30:44.114753

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: agm011316699).

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 agm011316699
data_agm011316699
_cell_length_a     5.64451
_cell_length_b     5.51534
_cell_length_c     8.09605
_cell_angle_alpha  89.57351
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.03460
_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
  K1 K 0.25023 0.24588 0.99751 1.00000
  K2 K 0.75023 0.75412 0.00249 1.00000
  Tb1 Tb 0.17000 0.25600 0.49836 1.00000
  Tb2 Tb 0.67000 0.74400 0.50164 1.00000
  Mg1 Mg 0.22471 0.75005 0.74859 1.00000
  Mg2 Mg 0.72471 0.24995 0.25141 1.00000
  W1 W 0.23093 0.76245 0.25131 1.00000
  W2 W 0.73093 0.23755 0.74869 1.00000
  O1 O 0.95687 0.55155 0.31389 1.00000
  O2 O 0.45687 0.44845 0.68611 1.00000
  O3 O 0.93305 0.52641 0.68481 1.00000
  O4 O 0.43305 0.47359 0.31519 1.00000
  O5 O 0.53980 0.95431 0.75444 1.00000
  O6 O 0.03980 0.04569 0.24556 1.00000
  O7 O 0.52413 0.94058 0.24405 1.00000
  O8 O 0.02413 0.05942 0.75595 1.00000
  O9 O 0.26220 0.84212 0.49828 1.00000
  O10 O 0.76220 0.15788 0.50172 1.00000
  O11 O 0.22469 0.71237 0.02181 1.00000
  O12 O 0.72469 0.28763 0.97819 1.00000
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