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K5BaVP4

Alexandria ALEX

Alex-ID: agm021952145 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
K5BaVP4
Alex-ID
agm021952145
Elements
4
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
695.98
ų
Cell a
10.0895
Å
Cell b
10.0895
Å
Cell c
7.9369
Å
α angle
89.23
°
β angle
89.23
°
γ angle
120.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5BaVP4
K
10.00 · 45.5%
Ba
2.00 · 9.1%
V
2.00 · 9.1%
P
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5439
eV/atom
Corrected total energy
-88.3503
eV
Raw total energy
-88.3503
eV

Electronic Structure

Indirect band gap
0.8439
eV
Direct band gap
0.9739
eV
DOS at Fermi level
-0.2043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D5_16_spg9

Decomposition

K5BaVP4

Computed at

2024-11-13 10:55:13.177572

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: agm021952145).

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 agm021952145
data_agm021952145
_cell_length_a     10.08951
_cell_length_b     10.08951
_cell_length_c     7.93694
_cell_angle_alpha  89.23122
_cell_angle_beta   89.23122
_cell_angle_gamma  120.48993
_cell_volume       695.98391
_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 0.46802 0.52499 0.61218 1.00000
  K2 K 0.05801 0.52627 0.60987 1.00000
  K3 K 0.52499 0.46802 0.11218 1.00000
  K4 K 0.52627 0.05801 0.10987 1.00000
  K5 K 0.86604 0.14245 0.78497 1.00000
  K6 K 0.29373 0.15383 0.81274 1.00000
  K7 K 0.85518 0.71569 0.77012 1.00000
  K8 K 0.14245 0.86604 0.28497 1.00000
  K9 K 0.71569 0.85518 0.27012 1.00000
  K10 K 0.15383 0.29373 0.31274 1.00000
  Ba1 Ba 0.46505 0.93357 0.60376 1.00000
  Ba2 Ba 0.93357 0.46505 0.10376 1.00000
  V1 V 0.66811 0.33325 0.50226 1.00000
  V2 V 0.33325 0.66811 0.00226 1.00000
  P1 P 0.20410 0.79084 0.90360 1.00000
  P2 P 0.58191 0.79454 0.89480 1.00000
  P3 P 0.20080 0.41310 0.92339 1.00000
  P4 P 0.79084 0.20410 0.40360 1.00000
  P5 P 0.41310 0.20080 0.42339 1.00000
  P6 P 0.79454 0.58191 0.39480 1.00000
  P7 P 0.67734 0.33318 0.79252 1.00000
  P8 P 0.33318 0.67734 0.29252 1.00000
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