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Tb2PF3

Alexandria ALEX

Alex-ID: agm003425366 · Space group: C2/m (#12)

Basic Information

Formula
Tb2PF3
Alex-ID
agm003425366
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.73
ų
Cell a
3.8249
Å
Cell b
7.4894
Å
Cell c
7.7251
Å
α angle
116.55
°
β angle
90.00
°
γ angle
104.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PF3
Tb
4.00 · 33.3%
P
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1711
eV/atom
Formation energy
-3.3586
eV/atom
Corrected total energy
-78.1759
eV
Raw total energy
-78.1759
eV

Electronic Structure

Indirect band gap
1.2586
eV
Direct band gap
1.3192
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_897_spg12

Decomposition

TbP TbF3

Computed at

2022-02-13 02:34:49.402042

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: agm003425366).

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 agm003425366
data_agm003425366
_cell_length_a     3.82492
_cell_length_b     7.48942
_cell_length_c     7.72510
_cell_angle_alpha  116.54632
_cell_angle_beta   90.00000
_cell_angle_gamma  104.79459
_cell_volume       189.72932
_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 0.48085 0.96170 0.77140 1.00000
  Tb2 Tb 0.51915 0.03830 0.22860 1.00000
  Tb3 Tb 0.78693 0.57386 0.28192 1.00000
  Tb4 Tb 0.21307 0.42614 0.71808 1.00000
  P1 P 0.86940 0.73879 0.95181 1.00000
  P2 P 0.13060 0.26121 0.04819 1.00000
  F1 F 0.31044 0.62087 0.55143 1.00000
  F2 F 0.94028 0.88055 0.58797 1.00000
  F3 F 0.60895 0.21791 0.68022 1.00000
  F4 F 0.39105 0.78209 0.31978 1.00000
  F5 F 0.05972 0.11945 0.41203 1.00000
  F6 F 0.68956 0.37913 0.44857 1.00000
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