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CaV2Zn2(SiO5)2

Alexandria ALEX

Alex-ID: agm005259059 · Space group: P1 (#1)

Basic Information

Formula
CaV2Zn2(SiO5)2
Alex-ID
agm005259059
Elements
5
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
200.02
ų
Cell a
5.3758
Å
Cell b
5.5765
Å
Cell c
7.5445
Å
α angle
105.17
°
β angle
108.73
°
γ angle
98.45
°

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
0.1253
eV/atom
Formation energy
-2.6342
eV/atom
Corrected total energy
-128.0047
eV
Raw total energy
-117.6178
eV

Electronic Structure

Indirect band gap
1.8717
eV
Direct band gap
1.9286
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D2E10_39_spg1

Decomposition

Zn2SiO4 V2ZnO4 CaSiO3 SiO2

Computed at

2023-05-07 11:50:33.218363

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: agm005259059).

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 agm005259059
data_agm005259059
_cell_length_a     5.37579
_cell_length_b     5.57649
_cell_length_c     7.54451
_cell_angle_alpha  105.17135
_cell_angle_beta   108.73069
_cell_angle_gamma  98.44984
_cell_volume       200.01627
_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 0.21664 0.57697 0.62074 1.00000
  V1 V 0.47843 0.01429 0.48413 1.00000
  V2 V 0.52763 0.02364 0.01092 1.00000
  Zn1 Zn 0.03794 0.12771 0.78597 1.00000
  Zn2 Zn 0.74926 0.65896 0.19214 1.00000
  Si1 Si 0.82268 0.64545 0.78192 1.00000
  Si2 Si 0.18534 0.36419 0.21230 1.00000
  O1 O 0.62035 0.66448 0.90261 1.00000
  O2 O 0.71773 0.78277 0.60848 1.00000
  O3 O 0.42417 0.36670 0.11997 1.00000
  O4 O 0.25301 0.24069 0.39107 1.00000
  O5 O 0.14259 0.65387 0.31682 1.00000
  O6 O 0.89557 0.21338 0.02710 1.00000
  O7 O 0.82304 0.34804 0.66172 1.00000
  O8 O 0.13907 0.79074 0.91300 1.00000
  O9 O 0.61887 0.96562 0.26637 1.00000
  O10 O 0.34975 0.03710 0.71828 1.00000
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