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K3V4Se2ClO14

Alexandria ALEX

Alex-ID: agm010845308 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
K3V4Se2ClO14
Alex-ID
agm010845308
Elements
5
Sites
48
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
834.41
ų
Cell a
5.4840
Å
Cell b
6.8109
Å
Cell c
22.3400
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3V4Se2ClO14
K
6.00 · 12.5%
V
8.00 · 16.7%
Se
4.00 · 8.3%
Cl
2.00 · 4.2%
O
28.00 · 58.3%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-2.1227
eV/atom
Corrected total energy
-336.7519
eV
Raw total energy
-303.6318
eV

Electronic Structure

Indirect band gap
2.3390
eV
Direct band gap
2.4124
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C3D4E14_16_spg2

Decomposition

KV2SeO7 KCl

Computed at

2024-12-30 06:48:55.444880

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: agm010845308).

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 agm010845308
data_agm010845308
_cell_length_a     5.48396
_cell_length_b     6.81089
_cell_length_c     22.33998
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       834.41342
_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 0.50000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.65392 0.76714 1.00000
  K3 K 0.50000 0.15392 0.73286 1.00000
  K4 K 0.50000 0.84608 0.26714 1.00000
  K5 K 0.00000 0.34608 0.23286 1.00000
  K6 K 0.00000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.65101 0.63417 1.00000
  V2 V 0.00000 0.84899 0.13417 1.00000
  V3 V 0.50000 0.54480 0.11489 1.00000
  V4 V 0.00000 0.95520 0.61489 1.00000
  V5 V 0.50000 0.34899 0.36583 1.00000
  V6 V 0.00000 0.15101 0.86583 1.00000
  V7 V 0.00000 0.04480 0.38511 1.00000
  V8 V 0.50000 0.45520 0.88511 1.00000
  Se1 Se 0.00000 0.56319 0.40980 1.00000
  Se2 Se 0.00000 0.43681 0.59020 1.00000
  Se3 Se 0.50000 0.06319 0.09020 1.00000
  Se4 Se 0.50000 0.93681 0.90980 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
  Cl2 Cl 0.00000 0.00000 0.00000 1.00000
  O1 O 0.75544 0.31859 0.90509 1.00000
  O2 O 0.50000 0.31611 0.06922 1.00000
  O3 O 0.50000 0.68389 0.93078 1.00000
  O4 O 0.74456 0.81859 0.59491 1.00000
  O5 O 0.75544 0.68141 0.09491 1.00000
  O6 O 0.00000 0.00655 0.31222 1.00000
  O7 O 0.25544 0.18141 0.40509 1.00000
  O8 O 0.75687 0.56558 0.36033 1.00000
  O9 O 0.25544 0.81859 0.59491 1.00000
  O10 O 0.50000 0.26186 0.29701 1.00000
  O11 O 0.24456 0.68141 0.09491 1.00000
  O12 O 0.24313 0.43442 0.63967 1.00000
  O13 O 0.25687 0.93442 0.86033 1.00000
  O14 O 0.00000 0.99345 0.68778 1.00000
  O15 O 0.00000 0.81611 0.43078 1.00000
  O16 O 0.25687 0.06558 0.13967 1.00000
  O17 O 0.74456 0.18141 0.40509 1.00000
  O18 O 0.00000 0.23814 0.79701 1.00000
  O19 O 0.74313 0.06558 0.13967 1.00000
  O20 O 0.50000 0.73814 0.70299 1.00000
  O21 O 0.74313 0.93442 0.86033 1.00000
  O22 O 0.50000 0.49345 0.81222 1.00000
  O23 O 0.24456 0.31859 0.90509 1.00000
  O24 O 0.24313 0.56558 0.36033 1.00000
  O25 O 0.00000 0.76186 0.20299 1.00000
  O26 O 0.50000 0.50655 0.18778 1.00000
  O27 O 0.75687 0.43442 0.63967 1.00000
  O28 O 0.00000 0.18389 0.56922 1.00000
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