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K4MnV5ClO15

Alexandria ALEX

Alex-ID: agm010767474 · Space group: P4 (#75)

Alexandria Database API

Basic Information

Formula
K4MnV5ClO15
Alex-ID
agm010767474
Elements
5
Sites
26
Space group
P4 (#75)
Crystal system
tetragonal
Volume
462.27
ų
Cell a
9.1417
Å
Cell b
9.1417
Å
Cell c
5.5314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4MnV5ClO15
K
4.00 · 15.4%
Mn
1.00 · 3.8%
V
5.00 · 19.2%
Cl
1.00 · 3.8%
O
15.00 · 57.7%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-2.3919
eV/atom
Corrected total energy
-196.9866
eV
Raw total energy
-176.3614
eV

Electronic Structure

Indirect band gap
1.3749
eV
Direct band gap
1.3834
eV
DOS at Fermi level
-0.0010
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC4D5E15_0_spg75

Decomposition

KVO3 K2MnV4O12 KCl

Computed at

2024-10-31 03:53:03.004960

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: agm010767474).

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 agm010767474
data_agm010767474
_cell_length_a     9.14175
_cell_length_b     9.14175
_cell_length_c     5.53138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       462.26659
_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 0.68018 0.83933 0.93130 1.00000
  K2 K 0.16067 0.68018 0.93130 1.00000
  K3 K 0.31982 0.16067 0.93130 1.00000
  K4 K 0.83933 0.31982 0.93130 1.00000
  Mn1 Mn 0.00000 0.00000 0.50851 1.00000
  V1 V 0.62321 0.14111 0.46097 1.00000
  V2 V 0.14111 0.37679 0.46097 1.00000
  V3 V 0.37679 0.85889 0.46097 1.00000
  V4 V 0.50000 0.50000 0.49549 1.00000
  V5 V 0.85889 0.62321 0.46097 1.00000
  Cl1 Cl 0.00000 0.00000 0.05069 1.00000
  O1 O 0.14362 0.38295 0.15946 1.00000
  O2 O 0.00000 0.50000 0.57888 1.00000
  O3 O 0.79611 0.10639 0.56097 1.00000
  O4 O 0.10639 0.20389 0.56097 1.00000
  O5 O 0.61705 0.14362 0.15946 1.00000
  O6 O 0.50000 0.50000 0.20259 1.00000
  O7 O 0.20389 0.89361 0.56097 1.00000
  O8 O 0.43460 0.68890 0.58692 1.00000
  O9 O 0.68890 0.56540 0.58692 1.00000
  O10 O 0.31110 0.43460 0.58692 1.00000
  O11 O 0.50000 0.00000 0.57888 1.00000
  O12 O 0.38295 0.85638 0.15946 1.00000
  O13 O 0.89361 0.79611 0.56097 1.00000
  O14 O 0.85638 0.61705 0.15946 1.00000
  O15 O 0.56540 0.31110 0.58692 1.00000
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