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YVF7

Alexandria ALEX

Alex-ID: agm024268542 · Space group: P2_1/m (#11)

Basic Information

Formula
YVF7
Alex-ID
agm024268542
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
268.61
ų
Cell a
5.6105
Å
Cell b
5.9308
Å
Cell c
8.4215
Å
α angle
73.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YVF7
Y
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
-3.6946
eV/atom
Corrected total energy
-117.5533
eV
Raw total energy
-114.1893
eV

Electronic Structure

Indirect band gap
2.0557
eV
Direct band gap
2.0728
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

YVF7

Computed at

2024-09-13 16:21:51.929009

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: agm024268542).

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 agm024268542
data_agm024268542
_cell_length_a     5.61052
_cell_length_b     5.93079
_cell_length_c     8.42148
_cell_angle_alpha  73.44627
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.60932
_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
  Y1 Y 0.70252 0.37226 0.20424 1.00000
  Y2 Y 0.20252 0.62774 0.79576 1.00000
  V1 V 0.70311 0.16168 0.72581 1.00000
  V2 V 0.20311 0.83832 0.27419 1.00000
  F1 F 0.95074 0.50276 0.99928 1.00000
  F2 F 0.45074 0.49724 0.00072 1.00000
  F3 F 0.44639 0.06793 0.26456 1.00000
  F4 F 0.94639 0.93207 0.73544 1.00000
  F5 F 0.96755 0.07546 0.26354 1.00000
  F6 F 0.46755 0.92454 0.73646 1.00000
  F7 F 0.95640 0.60949 0.29306 1.00000
  F8 F 0.45640 0.39051 0.70694 1.00000
  F9 F 0.70301 0.22702 0.49667 1.00000
  F10 F 0.20301 0.77298 0.50333 1.00000
  F11 F 0.70430 0.09898 0.94653 1.00000
  F12 F 0.20430 0.90102 0.05347 1.00000
  F13 F 0.44234 0.60207 0.29445 1.00000
  F14 F 0.94234 0.39793 0.70555 1.00000
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