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MgVSF5

Alexandria ALEX

Alex-ID: agm005282708 · Space group: P1 (#1)

Basic Information

Formula
MgVSF5
Alex-ID
agm005282708
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
235.62
ų
Cell a
5.7473
Å
Cell b
6.7018
Å
Cell c
6.4329
Å
α angle
106.36
°
β angle
95.64
°
γ angle
93.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgVSF5
Mg
2.00 · 12.5%
V
2.00 · 12.5%
S
2.00 · 12.5%
F
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1956
eV/atom
Formation energy
-2.9047
eV/atom
Corrected total energy
-90.3619
eV
Raw total energy
-85.6710
eV

Electronic Structure

Indirect band gap
1.4837
eV
Direct band gap
1.5421
eV
DOS at Fermi level
-0.0001
Total magnetisation
3.9988
μB

Additional Information

Prototype ID

ABCD5_307_spg1

Decomposition

MgS18 VF3 S5F MgF2

Computed at

2023-05-07 03:56:52.700410

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: agm005282708).

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 agm005282708
data_agm005282708
_cell_length_a     5.74730
_cell_length_b     6.70179
_cell_length_c     6.43291
_cell_angle_alpha  106.35662
_cell_angle_beta   95.64413
_cell_angle_gamma  93.39447
_cell_volume       235.61506
_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
  Mg1 Mg 0.47001 0.70218 0.81831 1.00000
  Mg2 Mg 0.60728 0.41644 0.24331 1.00000
  V1 V 0.52452 0.95058 0.45873 1.00000
  V2 V 0.98680 0.40078 0.94306 1.00000
  S1 S 0.93884 0.00538 0.63747 1.00000
  S2 S 0.08668 0.00596 0.36845 1.00000
  F1 F 0.30150 0.36057 0.05941 1.00000
  F2 F 0.50978 0.64611 0.48022 1.00000
  F3 F 0.90873 0.58518 0.22715 1.00000
  F4 F 0.12292 0.25995 0.39765 1.00000
  F5 F 0.57895 0.22039 0.41373 1.00000
  F6 F 0.78485 0.21394 0.03967 1.00000
  F7 F 0.44586 0.97041 0.75100 1.00000
  F8 F 0.15453 0.58414 0.80614 1.00000
  F9 F 0.50882 0.80893 0.14445 1.00000
  F10 F 0.70016 0.50206 0.82501 1.00000
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