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Cs3Zr2(Si2O7)2

Alexandria ALEX

Alex-ID: agm010756499 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Cs3Zr2(Si2O7)2
Alex-ID
agm010756499
Elements
4
Sites
23
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
376.48
ų
Cell a
7.2136
Å
Cell b
7.2136
Å
Cell c
7.5017
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Zr2(Si2O7)2
Cs
3.00 · 13.0%
Zr
2.00 · 8.7%
Si
4.00 · 17.4%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-3.1084
eV/atom
Corrected total energy
-182.2663
eV
Raw total energy
-172.4342
eV

Electronic Structure

Indirect band gap
0.1705
eV
Direct band gap
0.3253
eV
DOS at Fermi level
1.4626
Total magnetisation
1.0401
μB

Additional Information

Prototype ID

A2B3C4D14_42_spg65

Decomposition

Cs2SiO3 Cs2O5 Cs2Zr(SiO3)3 ZrO2

Computed at

2024-04-14 10:43:38

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: agm010756499).

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 agm010756499
data_agm010756499
_cell_length_a     7.21357
_cell_length_b     7.21357
_cell_length_c     7.50175
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.32194
_cell_volume       376.48261
_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
  Cs1 Cs 0.28041 0.71959 0.00000 1.00000
  Cs2 Cs 0.71959 0.28041 0.00000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.18538 0.18538 0.20743 1.00000
  Si2 Si 0.81462 0.81462 0.20743 1.00000
  Si3 Si 0.18538 0.18538 0.79257 1.00000
  Si4 Si 0.81462 0.81462 0.79257 1.00000
  O1 O 0.26052 0.73948 0.50000 1.00000
  O2 O 0.00000 0.00000 0.80887 1.00000
  O3 O 0.00000 0.00000 0.19113 1.00000
  O4 O 0.73948 0.26052 0.50000 1.00000
  O5 O 0.12395 0.36328 0.69919 1.00000
  O6 O 0.87605 0.63672 0.69919 1.00000
  O7 O 0.36328 0.12395 0.30081 1.00000
  O8 O 0.63672 0.87605 0.30081 1.00000
  O9 O 0.87605 0.63672 0.30081 1.00000
  O10 O 0.12395 0.36328 0.30081 1.00000
  O11 O 0.63672 0.87605 0.69919 1.00000
  O12 O 0.36328 0.12395 0.69919 1.00000
  O13 O 0.74633 0.74633 0.00000 1.00000
  O14 O 0.25367 0.25367 0.00000 1.00000
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