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TbCuF5

Alexandria ALEX

Alex-ID: agm003758909 · Space group: C2/c (#15)

Basic Information

Formula
TbCuF5
Alex-ID
agm003758909
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
211.46
ų
Cell a
5.6701
Å
Cell b
5.6701
Å
Cell c
7.2954
Å
α angle
72.38
°
β angle
72.38
°
γ angle
78.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCuF5
Tb
2.00 · 14.3%
Cu
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-3.3031
eV/atom
Corrected total energy
-78.0337
eV
Raw total energy
-78.0337
eV

Electronic Structure

Indirect band gap
0.2787
eV
Direct band gap
0.3649
eV
DOS at Fermi level
1.7226
Total magnetisation
2.0079
μB

Additional Information

Prototype ID

ABC5_440_spg15

Decomposition

CuF2 TbF3

Computed at

2022-04-19 16:45:40.582485

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: agm003758909).

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 agm003758909
data_agm003758909
_cell_length_a     5.67007
_cell_length_b     5.67007
_cell_length_c     7.29543
_cell_angle_alpha  72.38268
_cell_angle_beta   72.38268
_cell_angle_gamma  78.29822
_cell_volume       211.45803
_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 0.55936 0.44064 0.25000 1.00000
  Tb2 Tb 0.44064 0.55936 0.75000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  F1 F 0.80872 0.73075 0.12371 1.00000
  F2 F 0.31116 0.65833 0.46322 1.00000
  F3 F 0.73075 0.80872 0.62371 1.00000
  F4 F 0.88595 0.11405 0.25000 1.00000
  F5 F 0.34167 0.68884 0.03678 1.00000
  F6 F 0.65833 0.31116 0.96322 1.00000
  F7 F 0.11405 0.88595 0.75000 1.00000
  F8 F 0.26925 0.19128 0.37629 1.00000
  F9 F 0.68884 0.34167 0.53678 1.00000
  F10 F 0.19128 0.26925 0.87629 1.00000
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