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TbAgF4

Alexandria ALEX

Alex-ID: agm068984445 · Space group: I4/mcm (#140)

Basic Information

Formula
TbAgF4
Alex-ID
agm068984445
Elements
3
Sites
12
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
181.86
ų
Cell a
7.2408
Å
Cell b
7.2408
Å
Cell c
7.2408
Å
α angle
135.82
°
β angle
135.82
°
γ angle
64.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbAgF4
Tb
2.00 · 16.7%
Ag
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-3.3848
eV/atom
Corrected total energy
-66.9488
eV
Raw total energy
-66.9488
eV

Electronic Structure

Indirect band gap
2.3815
eV
Direct band gap
2.5968
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_189_spg5

Decomposition

AgF TbF3

Computed at

2025-01-04 04:49:21

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: agm068984445).

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 agm068984445
data_agm068984445
_cell_length_a     7.24079
_cell_length_b     7.24079
_cell_length_c     7.24079
_cell_angle_alpha  135.82034
_cell_angle_beta   135.82034
_cell_angle_gamma  64.25821
_cell_volume       181.86064
_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
  Tb1 Tb 0.75000 0.75000 0.00000 1.00000
  Tb2 Tb 0.25000 0.25000 0.00000 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  F1 F 0.94645 0.44645 0.09376 1.00000
  F2 F 0.64731 0.14731 0.09376 1.00000
  F3 F 0.05355 0.55355 0.90624 1.00000
  F4 F 0.55355 0.64731 0.50000 1.00000
  F5 F 0.35269 0.85269 0.90624 1.00000
  F6 F 0.85269 0.94645 0.50000 1.00000
  F7 F 0.44645 0.35269 0.50000 1.00000
  F8 F 0.14731 0.05355 0.50000 1.00000
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