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TbHfF7

Alexandria ALEX

Alex-ID: agm005270345 · Space group: P2_1 (#4)

Basic Information

Formula
TbHfF7
Alex-ID
agm005270345
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
286.28
ų
Cell a
5.8205
Å
Cell b
6.0860
Å
Cell c
8.2977
Å
α angle
76.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHfF7
Tb
2.00 · 11.1%
Hf
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-4.3494
eV/atom
Corrected total energy
-127.3490
eV
Raw total energy
-127.3490
eV

Electronic Structure

Indirect band gap
6.7384
eV
Direct band gap
6.7413
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1230
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

TbHfF7

Computed at

2023-05-07 14:05:20.959287

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: agm005270345).

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 agm005270345
data_agm005270345
_cell_length_a     5.82046
_cell_length_b     6.08602
_cell_length_c     8.29768
_cell_angle_alpha  76.89641
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.27887
_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 0.69987 0.34676 0.68918 1.00000
  Tb2 Tb 0.19987 0.65324 0.31082 1.00000
  Hf1 Hf 0.70511 0.18341 0.22579 1.00000
  Hf2 Hf 0.20511 0.81659 0.77421 1.00000
  F1 F 0.92015 0.52845 0.48847 1.00000
  F2 F 0.42015 0.47155 0.51153 1.00000
  F3 F 0.44472 0.05850 0.76238 1.00000
  F4 F 0.94472 0.94150 0.23762 1.00000
  F5 F 0.97234 0.06763 0.75479 1.00000
  F6 F 0.47234 0.93237 0.24521 1.00000
  F7 F 0.95951 0.58039 0.79271 1.00000
  F8 F 0.45951 0.41961 0.20729 1.00000
  F9 F 0.70188 0.23032 0.97860 1.00000
  F10 F 0.20188 0.76968 0.02140 1.00000
  F11 F 0.70900 0.13824 0.47196 1.00000
  F12 F 0.20900 0.86176 0.52804 1.00000
  F13 F 0.46378 0.59239 0.79306 1.00000
  F14 F 0.96378 0.40761 0.20694 1.00000
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