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CaV2Zn2(SiO5)2

Alexandria ALEX

Alex-ID: agm005257625 · Space group: P1 (#1)

Basic Information

Formula
CaV2Zn2(SiO5)2
Alex-ID
agm005257625
Elements
5
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
212.69
ų
Cell a
5.5674
Å
Cell b
5.8844
Å
Cell c
7.2864
Å
α angle
107.22
°
β angle
110.16
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaV2Zn2(SiO5)2
Ca
1.00 · 5.9%
V
2.00 · 11.8%
Zn
2.00 · 11.8%
Si
2.00 · 11.8%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
-2.6438
eV/atom
Corrected total energy
-128.1692
eV
Raw total energy
-117.7823
eV

Electronic Structure

Indirect band gap
1.9136
eV
Direct band gap
2.0045
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D2E10_25_spg1

Decomposition

Zn2SiO4 V2ZnO4 CaSiO3 SiO2

Computed at

2023-05-07 11:50:19.516880

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: agm005257625).

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 agm005257625
data_agm005257625
_cell_length_a     5.56738
_cell_length_b     5.88441
_cell_length_c     7.28642
_cell_angle_alpha  107.21603
_cell_angle_beta   110.16163
_cell_angle_gamma  89.92571
_cell_volume       212.68730
_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 0.06878 0.03554 0.79372 1.00000
  V1 V 0.98217 0.46094 0.48663 1.00000
  V2 V 0.06528 0.57295 0.04211 1.00000
  Zn1 Zn 0.67723 0.79689 0.26938 1.00000
  Zn2 Zn 0.47031 0.35677 0.77618 1.00000
  Si1 Si 0.39194 0.16998 0.28019 1.00000
  Si2 Si 0.56921 0.80346 0.70973 1.00000
  O1 O 0.29492 0.31479 0.11490 1.00000
  O2 O 0.27755 0.25151 0.46401 1.00000
  O3 O 0.69540 0.66498 0.88419 1.00000
  O4 O 0.71837 0.71973 0.54261 1.00000
  O5 O 0.25771 0.75369 0.62246 1.00000
  O6 O 0.66313 0.09170 0.82471 1.00000
  O7 O 0.70993 0.16757 0.36972 1.00000
  O8 O 0.30090 0.87415 0.14505 1.00000
  O9 O 0.10502 0.41594 0.77308 1.00000
  O10 O 0.90070 0.55515 0.23037 1.00000
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