Cs2Zr(Si2O5)3

Alexandria ALEX

Alex-ID: agm020277811 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cs2Zr(Si2O5)3

Alex-ID

agm020277811

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

365.23

Å³

Cell a

7.1220

Cell b

7.5201

Cell c

7.9069

α angle

99.94

β angle

104.30

γ angle

111.48

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2Zr(Si2O5)3

2.00 · 8.3%

1.00 · 4.2%

6.00 · 25.0%

15.00 · 62.5%

Energy & Stability

Energy above hull

0.0109

eV/atom

Formation energy

-3.2471

eV/atom

Corrected total energy

-195.1025

Raw total energy

-184.5681

Electronic Structure

Indirect band gap

5.0214

Direct band gap

5.0662

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C6D15_3_spg2

Decomposition

Cs2Zr(Si2O5)3

Computed at

2024-12-31 17:16:49

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: agm020277811).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020277811
data_agm020277811
_cell_length_a     7.12200
_cell_length_b     7.52011
_cell_length_c     7.90690
_cell_angle_alpha  99.94477
_cell_angle_beta   104.30486
_cell_angle_gamma  111.47781
_cell_volume       365.23013
_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 0.30358 0.69994 0.82262 1.00000
  Cs2 Cs 0.69642 0.30006 0.17738 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.71662 0.82793 0.28384 1.00000
  Si2 Si 0.28338 0.17207 0.71616 1.00000
  Si3 Si 0.15727 0.83506 0.36493 1.00000
  Si4 Si 0.84273 0.16494 0.63507 1.00000
  Si5 Si 0.33437 0.50760 0.31811 1.00000
  Si6 Si 0.66563 0.49240 0.68189 1.00000
  O1 O 0.48752 0.62521 0.20815 1.00000
  O2 O 0.51248 0.37479 0.79185 1.00000
  O3 O 0.21574 0.64508 0.38508 1.00000
  O4 O 0.78426 0.35492 0.61492 1.00000
  O5 O 0.84013 0.70929 0.81175 1.00000
  O6 O 0.15987 0.29071 0.18825 1.00000
  O7 O 0.90718 0.75937 0.36611 1.00000
  O8 O 0.09282 0.24063 0.63389 1.00000
  O9 O 0.75700 0.92159 0.12046 1.00000
  O10 O 0.50000 0.50000 0.50000 1.00000
  O11 O 0.30410 0.01693 0.55578 1.00000
  O12 O 0.69590 0.98307 0.44422 1.00000
  O13 O 0.82268 0.10178 0.81622 1.00000
  O14 O 0.17732 0.89822 0.18378 1.00000
  O15 O 0.24300 0.07841 0.87954 1.00000

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