Navigation

HEAS Data Platform · Materials Science Database

TbVF7

Alexandria ALEX

Alex-ID: agm024130693 · Space group: P2_1/m (#11)

Basic Information

Formula
TbVF7
Alex-ID
agm024130693
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
268.99
ų
Cell a
5.6266
Å
Cell b
5.9293
Å
Cell c
8.3758
Å
α angle
74.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbVF7
Tb
2.00 · 11.1%
V
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.7103
eV/atom
Corrected total energy
-114.1748
eV
Raw total energy
-110.8107
eV

Electronic Structure

Indirect band gap
2.0433
eV
Direct band gap
2.0596
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

TbVF7

Computed at

2024-09-13 16:22:29.444779

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: agm024130693).

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 agm024130693
data_agm024130693
_cell_length_a     5.62659
_cell_length_b     5.92930
_cell_length_c     8.37576
_cell_angle_alpha  74.28958
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.99140
_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 0.70251 0.36555 0.70300 1.00000
  Tb2 Tb 0.20251 0.63445 0.29700 1.00000
  V1 V 0.70315 0.16804 0.22558 1.00000
  V2 V 0.20315 0.83196 0.77442 1.00000
  F1 F 0.95033 0.50307 0.49917 1.00000
  F2 F 0.45033 0.49693 0.50083 1.00000
  F3 F 0.44505 0.06273 0.76255 1.00000
  F4 F 0.94505 0.93727 0.23745 1.00000
  F5 F 0.96804 0.06944 0.76145 1.00000
  F6 F 0.46804 0.93056 0.23855 1.00000
  F7 F 0.95734 0.60326 0.79507 1.00000
  F8 F 0.45734 0.39674 0.20493 1.00000
  F9 F 0.70294 0.22398 0.99670 1.00000
  F10 F 0.20294 0.77602 0.00330 1.00000
  F11 F 0.70436 0.11211 0.44719 1.00000
  F12 F 0.20436 0.88789 0.55281 1.00000
  F13 F 0.44255 0.59684 0.79636 1.00000
  F14 F 0.94255 0.40316 0.20364 1.00000
Get direct link