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BaCa2Zn2(Si2O7)2

Alexandria ALEX

Alex-ID: agm010755344 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
BaCa2Zn2(Si2O7)2
Alex-ID
agm010755344
Elements
5
Sites
23
Space group
C2 (#5)
Crystal system
monoclinic
Volume
293.83
ų
Cell a
8.3723
Å
Cell b
8.3723
Å
Cell c
5.0375
Å
α angle
85.66
°
β angle
85.66
°
γ angle
56.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa2Zn2(Si2O7)2
Ba
1.00 · 4.3%
Ca
2.00 · 8.7%
Zn
2.00 · 8.7%
Si
4.00 · 17.4%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-2.9412
eV/atom
Corrected total energy
-167.2378
eV
Raw total energy
-157.4058
eV

Electronic Structure

Indirect band gap
3.0802
eV
Direct band gap
3.1266
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

AB2C2D4E14_7_spg5

Decomposition

BaZn2Si2O7 BaZnSi3O8 CaSiO3 Zn2SiO4 BaO10

Computed at

2024-07-12 01:33:32.451042

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: agm010755344).

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 agm010755344
data_agm010755344
_cell_length_a     8.37227
_cell_length_b     8.37227
_cell_length_c     5.03752
_cell_angle_alpha  85.65603
_cell_angle_beta   85.65603
_cell_angle_gamma  56.64079
_cell_volume       293.83312
_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
  Ba1 Ba 0.22842 0.77158 0.50000 1.00000
  Ca1 Ca 0.70409 0.89965 0.45339 1.00000
  Ca2 Ca 0.10035 0.29591 0.54661 1.00000
  Zn1 Zn 0.65385 0.34615 0.50000 1.00000
  Zn2 Zn 0.90100 0.09900 0.00000 1.00000
  Si1 Si 0.38341 0.97987 0.97950 1.00000
  Si2 Si 0.02013 0.61659 0.02050 1.00000
  Si3 Si 0.43372 0.30051 0.98300 1.00000
  Si4 Si 0.69949 0.56628 0.01700 1.00000
  O1 O 0.41526 0.14421 0.81249 1.00000
  O2 O 0.85579 0.58474 0.18751 1.00000
  O3 O 0.44092 0.44277 0.75767 1.00000
  O4 O 0.55723 0.55908 0.24233 1.00000
  O5 O 0.00994 0.60563 0.70491 1.00000
  O6 O 0.39437 0.99006 0.29509 1.00000
  O7 O 0.86061 0.05774 0.60696 1.00000
  O8 O 0.94226 0.13939 0.39304 1.00000
  O9 O 0.18528 0.02081 0.87526 1.00000
  O10 O 0.61356 0.18219 0.17660 1.00000
  O11 O 0.81781 0.38644 0.82340 1.00000
  O12 O 0.22225 0.42795 0.15329 1.00000
  O13 O 0.57205 0.77775 0.84671 1.00000
  O14 O 0.97919 0.81472 0.12474 1.00000
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