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KGdV4O12

Alexandria ALEX

Alex-ID: agm005221279 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
KGdV4O12
Alex-ID
agm005221279
Elements
4
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
259.84
ų
Cell a
6.2186
Å
Cell b
6.2186
Å
Cell c
7.2219
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGdV4O12
K
1.00 · 5.6%
Gd
1.00 · 5.6%
V
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-2.5546
eV/atom
Corrected total energy
-157.1379
eV
Raw total energy
-141.9824
eV

Electronic Structure

Indirect band gap
0.6935
eV
Direct band gap
0.6959
eV
DOS at Fermi level
-0.0740
Total magnetisation
6.9869
μB

Additional Information

Prototype ID

ABC4D12_106_spg38

Decomposition

KV3O8 GdVO4

Computed at

2023-05-07 16:49:07.360854

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: agm005221279).

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 agm005221279
data_agm005221279
_cell_length_a     6.21860
_cell_length_b     6.21860
_cell_length_c     7.22194
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.50247
_cell_volume       259.84222
_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 0.01934 0.98066 0.50000 1.00000
  Gd1 Gd 0.57524 0.42476 0.00000 1.00000
  V1 V 0.04890 0.46763 0.75383 1.00000
  V2 V 0.04890 0.46763 0.24617 1.00000
  V3 V 0.53237 0.95110 0.24617 1.00000
  V4 V 0.53237 0.95110 0.75383 1.00000
  O1 O 0.22736 0.32864 0.80065 1.00000
  O2 O 0.67136 0.77264 0.80065 1.00000
  O3 O 0.67136 0.77264 0.19935 1.00000
  O4 O 0.22736 0.32864 0.19935 1.00000
  O5 O 0.72859 0.27141 0.76511 1.00000
  O6 O 0.22627 0.77373 0.72006 1.00000
  O7 O 0.22627 0.77373 0.27994 1.00000
  O8 O 0.72859 0.27141 0.23489 1.00000
  O9 O 0.98581 0.54474 0.00000 1.00000
  O10 O 0.02112 0.43007 0.50000 1.00000
  O11 O 0.45526 0.01419 0.00000 1.00000
  O12 O 0.56993 0.97888 0.50000 1.00000
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