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YbVF5

Alexandria ALEX

Alex-ID: agm078768655 · Space group: C2/c (#15)

Basic Information

Formula
YbVF5
Alex-ID
agm078768655
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
218.15
ų
Cell a
5.6936
Å
Cell b
5.6936
Å
Cell c
7.8239
Å
α angle
69.98
°
β angle
110.02
°
γ angle
108.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbVF5
Yb
2.00 · 14.3%
V
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1574
eV/atom
Formation energy
-3.6452
eV/atom
Corrected total energy
-86.5279
eV
Raw total energy
-83.1639
eV

Electronic Structure

Indirect band gap
0.0678
eV
Direct band gap
0.0851
eV
DOS at Fermi level
48.1339
Total magnetisation
5.4003
μB

Additional Information

Prototype ID

ABC5_253_spg2

Decomposition

VF3 YbF2

Computed at

2025-01-09 10:14:25

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: agm078768655).

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 agm078768655
data_agm078768655
_cell_length_a     5.69363
_cell_length_b     5.69363
_cell_length_c     7.82392
_cell_angle_alpha  69.98178
_cell_angle_beta   110.01822
_cell_angle_gamma  108.42771
_cell_volume       218.15178
_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
  Yb1 Yb 0.45269 0.45269 0.75000 1.00000
  Yb2 Yb 0.54731 0.54731 0.25000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  F1 F 0.70874 0.68798 0.96759 1.00000
  F2 F 0.29126 0.31202 0.03241 1.00000
  F3 F 0.68798 0.70874 0.53241 1.00000
  F4 F 0.31202 0.29126 0.46759 1.00000
  F5 F 0.21428 0.74543 0.62090 1.00000
  F6 F 0.78572 0.25457 0.37910 1.00000
  F7 F 0.74543 0.21428 0.87910 1.00000
  F8 F 0.25457 0.78572 0.12090 1.00000
  F9 F 0.09457 0.09457 0.75000 1.00000
  F10 F 0.90543 0.90543 0.25000 1.00000
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