Navigation

HEAS Data Platform · Materials Science Database

Tb2Cl4F

Alexandria ALEX

Alex-ID: agm096433467 · Space group: P2/m (#10)

Basic Information

Formula
Tb2Cl4F
Alex-ID
agm096433467
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
166.61
ų
Cell a
4.3570
Å
Cell b
4.6717
Å
Cell c
8.1855
Å
α angle
90.00
°
β angle
89.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Cl4F
Tb
2.00 · 28.6%
Cl
4.00 · 57.1%
F
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1870
eV/atom
Formation energy
-2.7517
eV/atom
Corrected total energy
-34.9625
eV
Raw total energy
-34.9625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
1.4525
Total magnetisation
0.0891
μB

Additional Information

Prototype ID

AB2C4_6183_spg47

Decomposition

Tb2Cl3 TbCl3 TbF3

Computed at

2025-04-10 18:13:01

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: agm096433467).

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 agm096433467
data_agm096433467
_cell_length_a     4.35698
_cell_length_b     4.67174
_cell_length_c     8.18554
_cell_angle_alpha  90.00000
_cell_angle_beta   89.61896
_cell_angle_gamma  90.00000
_cell_volume       166.61053
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.31186 0.50000 0.67253 1.00000
  Cl2 Cl 0.28418 0.00000 0.16067 1.00000
  Cl3 Cl 0.71582 0.00000 0.83933 1.00000
  Cl4 Cl 0.68814 0.50000 0.32747 1.00000
  F1 F 0.00000 0.00000 0.50000 1.00000
Get direct link