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CaNdVGeO6

Alexandria ALEX

Alex-ID: agm011486573 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
CaNdVGeO6
Alex-ID
agm011486573
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
232.62
ų
Cell a
5.5703
Å
Cell b
5.4222
Å
Cell c
9.4215
Å
α angle
54.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNdVGeO6
Ca
2.00 · 10.0%
Nd
2.00 · 10.0%
V
2.00 · 10.0%
Ge
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-2.9475
eV/atom
Corrected total energy
-159.4699
eV
Raw total energy
-147.6784
eV

Electronic Structure

Indirect band gap
1.8549
eV
Direct band gap
1.9234
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

NdVGeO5 NdVO3 Ca2GeO4

Computed at

2024-04-23 12:00:50.401964

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: agm011486573).

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 agm011486573
data_agm011486573
_cell_length_a     5.57027
_cell_length_b     5.42215
_cell_length_c     9.42152
_cell_angle_alpha  54.83181
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.61514
_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
  Ca1 Ca 0.70605 0.75994 0.75077 1.00000
  Ca2 Ca 0.29395 0.75994 0.25077 1.00000
  Nd1 Nd 0.20440 0.23769 0.74968 1.00000
  Nd2 Nd 0.79560 0.23769 0.24968 1.00000
  V1 V 0.25372 0.99980 0.49981 1.00000
  V2 V 0.74628 0.99980 0.99981 1.00000
  Ge1 Ge 0.25182 0.49865 0.00069 1.00000
  Ge2 Ge 0.74818 0.49865 0.50069 1.00000
  O1 O 0.72700 0.66197 0.25669 1.00000
  O2 O 0.27300 0.66197 0.75669 1.00000
  O3 O 0.44787 0.82325 0.95869 1.00000
  O4 O 0.55213 0.82325 0.45869 1.00000
  O5 O 0.46741 0.25557 0.54324 1.00000
  O6 O 0.53259 0.25557 0.04324 1.00000
  O7 O 0.96701 0.74822 0.95463 1.00000
  O8 O 0.03299 0.74822 0.45463 1.00000
  O9 O 0.95026 0.17628 0.54221 1.00000
  O10 O 0.04974 0.17628 0.04221 1.00000
  O11 O 0.22737 0.33866 0.24356 1.00000
  O12 O 0.77263 0.33866 0.74356 1.00000
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