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K3V2Br3F4

Alexandria ALEX

Alex-ID: agm004491815 · Space group: Immm (#71)

Basic Information

Formula
K3V2Br3F4
Alex-ID
agm004491815
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
279.65
ų
Cell a
4.2347
Å
Cell b
5.3337
Å
Cell c
12.8412
Å
α angle
101.99
°
β angle
99.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3V2Br3F4
K
3.00 · 25.0%
V
2.00 · 16.7%
Br
3.00 · 25.0%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1605
eV/atom
Formation energy
-2.2033
eV/atom
Corrected total energy
-58.6841
eV
Raw total energy
-55.3201
eV

Electronic Structure

Indirect band gap
1.9441
eV
Direct band gap
2.1625
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

A2B3C3D4_1_spg44

Decomposition

KBr VF2

Computed at

2022-06-17 19:25:14.561610

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: agm004491815).

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 agm004491815
data_agm004491815
_cell_length_a     4.23471
_cell_length_b     5.33368
_cell_length_c     12.84115
_cell_angle_alpha  101.98638
_cell_angle_beta   99.49074
_cell_angle_gamma  90.00000
_cell_volume       279.65441
_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
  K1 K 0.50201 0.50000 1.00000 1.00000
  K2 K 0.30325 0.30162 0.60325 1.00000
  K3 K 0.70000 0.69838 0.39675 1.00000
  V1 V 0.11875 0.11616 0.23232 1.00000
  V2 V 0.88642 0.88384 0.76768 1.00000
  Br1 Br 0.00218 0.00000 0.00000 1.00000
  Br2 Br 0.10564 0.60382 0.20764 1.00000
  Br3 Br 0.89800 0.39618 0.79236 1.00000
  F1 F 0.38357 0.88098 0.76197 1.00000
  F2 F 0.20308 0.19987 0.39973 1.00000
  F3 F 0.80335 0.80013 0.60027 1.00000
  F4 F 0.62160 0.11902 0.23803 1.00000
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