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NdVGeO5

Alexandria ALEX

Alex-ID: agm026742579 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
NdVGeO5
Alex-ID
agm026742579
Elements
4
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
390.63
ų
Cell a
5.8655
Å
Cell b
7.6499
Å
Cell c
8.7056
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdVGeO5
Nd
4.00 · 12.5%
V
4.00 · 12.5%
Ge
4.00 · 12.5%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8441
eV/atom
Corrected total energy
-264.2074
eV
Raw total energy
-243.4336
eV

Electronic Structure

Indirect band gap
1.5125
eV
Direct band gap
1.5125
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD5_27_spg55

Decomposition

NdVGeO5

Computed at

2025-01-15 17:09:15

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: agm026742579).

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 agm026742579
data_agm026742579
_cell_length_a     5.86555
_cell_length_b     7.64993
_cell_length_c     8.70563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       390.63011
_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
  Nd1 Nd 0.50000 0.35482 0.82621 1.00000
  Nd2 Nd 0.50000 0.64518 0.17379 1.00000
  Nd3 Nd 0.50000 0.14518 0.32621 1.00000
  Nd4 Nd 0.50000 0.85482 0.67379 1.00000
  V1 V 0.24369 0.00000 0.00000 1.00000
  V2 V 0.75631 0.00000 0.00000 1.00000
  V3 V 0.75631 0.50000 0.50000 1.00000
  V4 V 0.24369 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.11282 0.64194 1.00000
  Ge2 Ge 0.00000 0.88718 0.35806 1.00000
  Ge3 Ge 0.00000 0.38718 0.14194 1.00000
  Ge4 Ge 0.00000 0.61282 0.85806 1.00000
  O1 O 0.24270 0.10090 0.78010 1.00000
  O2 O 0.75730 0.89910 0.21990 1.00000
  O3 O 0.24270 0.89910 0.21990 1.00000
  O4 O 0.75730 0.39910 0.28010 1.00000
  O5 O 0.75730 0.10090 0.78010 1.00000
  O6 O 0.24270 0.60090 0.71990 1.00000
  O7 O 0.75730 0.60090 0.71990 1.00000
  O8 O 0.24270 0.39910 0.28010 1.00000
  O9 O 0.00000 0.33418 0.57935 1.00000
  O10 O 0.00000 0.66582 0.42065 1.00000
  O11 O 0.00000 0.16582 0.07935 1.00000
  O12 O 0.00000 0.83418 0.92065 1.00000
  O13 O 0.50000 0.33372 0.55225 1.00000
  O14 O 0.50000 0.66628 0.44775 1.00000
  O15 O 0.50000 0.16628 0.05225 1.00000
  O16 O 0.50000 0.83372 0.94775 1.00000
  O17 O 0.20819 0.00000 0.50000 1.00000
  O18 O 0.79181 0.00000 0.50000 1.00000
  O19 O 0.79181 0.50000 0.00000 1.00000
  O20 O 0.20819 0.50000 0.00000 1.00000
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