Ca5(Si3O11)2

Alexandria ALEX

Alex-ID: agm006219331 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ca5(Si3O11)2

Alex-ID

agm006219331

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

481.53

Å³

Cell a

6.8098

Cell b

6.7891

Cell c

11.5731

α angle

90.28

β angle

100.33

γ angle

113.36

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca5(Si3O11)2

5.00 · 15.2%

6.00 · 18.2%

22.00 · 66.7%

Energy & Stability

Energy above hull

0.1069

eV/atom

Formation energy

-2.8748

eV/atom

Corrected total energy

-246.4973

Raw total energy

-231.0469

Electronic Structure

Indirect band gap

0.4339

Direct band gap

0.4362

DOS at Fermi level

-0.0294

Total magnetisation

4.0883

μB

Additional Information

Prototype ID

A5B6C22_2_spg1

Decomposition

CaO10 CaSiO3 SiO2

Computed at

2024-01-30 13:12:27

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: agm006219331).

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 agm006219331
data_agm006219331
_cell_length_a     6.80983
_cell_length_b     6.78914
_cell_length_c     11.57311
_cell_angle_alpha  90.28259
_cell_angle_beta   100.32989
_cell_angle_gamma  113.35947
_cell_volume       481.52520
_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 0.46618 0.73771 0.91356 1.00000
  Ca2 Ca 0.52916 0.25869 0.07315 1.00000
  Ca3 Ca 0.95947 0.23334 0.88767 1.00000
  Ca4 Ca 0.01552 0.76792 0.08864 1.00000
  Ca5 Ca 0.37262 0.88023 0.39367 1.00000
  Si1 Si 0.09319 0.32208 0.19072 1.00000
  Si2 Si 0.89922 0.68181 0.81658 1.00000
  Si3 Si 0.94214 0.96912 0.35610 1.00000
  Si4 Si 0.04361 0.01915 0.64327 1.00000
  Si5 Si 0.51442 0.72939 0.18942 1.00000
  Si6 Si 0.47282 0.25971 0.81072 1.00000
  O1 O 0.01645 0.21243 0.31075 1.00000
  O2 O 0.96422 0.77842 0.69190 1.00000
  O3 O 0.67024 0.85706 0.31869 1.00000
  O4 O 0.31144 0.13426 0.68539 1.00000
  O5 O 0.41675 0.88844 0.11671 1.00000
  O6 O 0.56818 0.10650 0.89009 1.00000
  O7 O 0.91235 0.38165 0.10592 1.00000
  O8 O 0.08870 0.62342 0.89674 1.00000
  O9 O 0.62807 0.63869 0.10562 1.00000
  O10 O 0.35134 0.35508 0.89114 1.00000
  O11 O 0.16478 0.16706 0.11356 1.00000
  O12 O 0.84249 0.84167 0.89923 1.00000
  O13 O 0.30924 0.55259 0.24265 1.00000
  O14 O 0.68060 0.45669 0.77282 1.00000
  O15 O 0.00976 0.98485 0.49853 1.00000
  O16 O 0.41127 0.55878 0.49589 1.00000
  O17 O 0.04641 0.82699 0.29864 1.00000
  O18 O 0.92398 0.15679 0.68906 1.00000
  O19 O 0.46260 0.15082 0.26205 1.00000
  O20 O 0.41524 0.76093 0.67634 1.00000
  O21 O 0.31141 0.48096 0.57522 1.00000
  O22 O 0.52511 0.87939 0.60865 1.00000

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