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K3NdV2O8

Alexandria ALEX

Alex-ID: agm003237474 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
K3NdV2O8
Alex-ID
agm003237474
Elements
4
Sites
28
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
468.17
ų
Cell a
6.0712
Å
Cell b
7.6762
Å
Cell c
10.0466
Å
α angle
89.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3NdV2O8
K
6.00 · 21.4%
Nd
2.00 · 7.1%
V
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7092
eV/atom
Corrected total energy
-207.8211
eV
Raw total energy
-189.8565
eV

Electronic Structure

Indirect band gap
3.6697
eV
Direct band gap
3.7046
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_67_spg11

Decomposition

K3NdV2O8

Computed at

2021-12-14 19:48:30.471559

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: agm003237474).

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 agm003237474
data_agm003237474
_cell_length_a     6.07118
_cell_length_b     7.67616
_cell_length_c     10.04663
_cell_angle_alpha  89.26855
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       468.16814
_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 0.25000 0.14188 0.08074 1.00000
  K2 K 0.75000 0.85812 0.91926 1.00000
  K3 K 0.25000 0.69144 0.41920 1.00000
  K4 K 0.75000 0.30856 0.58080 1.00000
  K5 K 0.25000 0.99984 0.69327 1.00000
  K6 K 0.75000 0.00016 0.30673 1.00000
  Nd1 Nd 0.75000 0.50430 0.21180 1.00000
  Nd2 Nd 0.25000 0.49570 0.78820 1.00000
  V1 V 0.25000 0.25962 0.41203 1.00000
  V2 V 0.75000 0.74038 0.58797 1.00000
  V3 V 0.25000 0.69001 0.07632 1.00000
  V4 V 0.75000 0.30999 0.92368 1.00000
  O1 O 0.98688 0.66329 0.67029 1.00000
  O2 O 0.48688 0.33671 0.32971 1.00000
  O3 O 0.01312 0.33671 0.32971 1.00000
  O4 O 0.51312 0.66329 0.67029 1.00000
  O5 O 0.25000 0.33296 0.57647 1.00000
  O6 O 0.75000 0.66704 0.42353 1.00000
  O7 O 0.25000 0.03742 0.41023 1.00000
  O8 O 0.75000 0.96258 0.58977 1.00000
  O9 O 0.98620 0.26036 0.83148 1.00000
  O10 O 0.48620 0.73964 0.16852 1.00000
  O11 O 0.01380 0.73964 0.16852 1.00000
  O12 O 0.51380 0.26036 0.83148 1.00000
  O13 O 0.75000 0.52701 0.96639 1.00000
  O14 O 0.25000 0.47299 0.03361 1.00000
  O15 O 0.75000 0.20296 0.07755 1.00000
  O16 O 0.25000 0.79704 0.92245 1.00000
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