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Tb2CdF9

Alexandria ALEX

Alex-ID: agm054569729 · Space group: P1 (#1)

Basic Information

Formula
Tb2CdF9
Alex-ID
agm054569729
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
185.78
ų
Cell a
4.1341
Å
Cell b
6.9197
Å
Cell c
6.9369
Å
α angle
110.31
°
β angle
91.19
°
γ angle
92.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CdF9
Tb
2.00 · 16.7%
Cd
1.00 · 8.3%
F
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0927
eV/atom
Formation energy
-3.5544
eV/atom
Corrected total energy
-65.6266
eV
Raw total energy
-65.6266
eV

Electronic Structure

Indirect band gap
0.6641
eV
Direct band gap
0.6759
eV
DOS at Fermi level
-0.2485
Total magnetisation
1.0757
μB

Additional Information

Prototype ID

AB2C9_642_spg1

Decomposition

CdF4 CdF2 TbF3

Computed at

2025-05-19 13:44:19

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: agm054569729).

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 agm054569729
data_agm054569729
_cell_length_a     4.13407
_cell_length_b     6.91973
_cell_length_c     6.93687
_cell_angle_alpha  110.30881
_cell_angle_beta   91.18776
_cell_angle_gamma  92.58171
_cell_volume       185.77555
_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 0.06145 0.19303 0.69781 1.00000
  Tb2 Tb 0.12789 0.71047 0.23980 1.00000
  Cd1 Cd 0.58596 0.17468 0.16097 1.00000
  F1 F 0.10542 0.51592 0.91520 1.00000
  F2 F 0.19300 0.46481 0.39793 1.00000
  F3 F 0.93311 0.85734 0.55214 1.00000
  F4 F 0.07655 0.13805 0.01022 1.00000
  F5 F 0.56393 0.18038 0.80051 1.00000
  F6 F 0.79194 0.33885 0.49739 1.00000
  F7 F 0.61324 0.52338 0.20971 1.00000
  F8 F 0.67952 0.84684 0.13936 1.00000
  F9 F 0.26801 0.05624 0.37897 1.00000
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