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TbPd2F8

Alexandria ALEX

Alex-ID: agm005997699 · Space group: C2/m (#12)

Basic Information

Formula
TbPd2F8
Alex-ID
agm005997699
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.60
ų
Cell a
4.9921
Å
Cell b
7.1383
Å
Cell c
6.0084
Å
α angle
126.46
°
β angle
86.14
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPd2F8
Tb
1.00 · 9.1%
Pd
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-2.5446
eV/atom
Corrected total energy
-54.3727
eV
Raw total energy
-54.3727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1293
eV
DOS at Fermi level
2.8232
Total magnetisation
0.5719
μB

Additional Information

Prototype ID

AB2C8_1267_spg2

Decomposition

PdF2 PdF3 TbF3

Computed at

2023-10-16 18:09:25.715303

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: agm005997699).

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 agm005997699
data_agm005997699
_cell_length_a     4.99213
_cell_length_b     7.13835
_cell_length_c     6.00843
_cell_angle_alpha  126.45942
_cell_angle_beta   86.13745
_cell_angle_gamma  89.98482
_cell_volume       171.59917
_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 0.00000 0.00000 0.99999 1.00000
  Pd1 Pd 0.25469 0.38226 0.76478 1.00000
  Pd2 Pd 0.74531 0.61774 0.23519 1.00000
  F1 F 0.25359 0.58669 0.17346 1.00000
  F2 F 0.74641 0.41331 0.82651 1.00000
  F3 F 0.75497 0.89337 0.22563 1.00000
  F4 F 0.25325 0.17482 0.35008 1.00000
  F5 F 0.24474 0.66739 0.77422 1.00000
  F6 F 0.24503 0.10664 0.77436 1.00000
  F7 F 0.74675 0.82517 0.64990 1.00000
  F8 F 0.75526 0.33261 0.22578 1.00000
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