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Ca3SiO5

Alexandria ALEX

Alex-ID: agm005274491 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Ca3SiO5
Alex-ID
agm005274491
Elements
3
Sites
27
Space group
R3m (#160)
Crystal system
trigonal
Volume
378.68
ų
Cell a
9.4410
Å
Cell b
9.4410
Å
Cell c
9.4410
Å
α angle
44.70
°
β angle
44.70
°
γ angle
44.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3SiO5
Ca
9.00 · 33.3%
Si
3.00 · 11.1%
O
15.00 · 55.6%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-3.3922
eV/atom
Corrected total energy
-200.2492
eV
Raw total energy
-189.7149
eV

Electronic Structure

Indirect band gap
3.2760
eV
Direct band gap
3.2760
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_471_spg160

Decomposition

Ca2SiO4 CaO

Computed at

2023-05-11 02:24:18.565249

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: agm005274491).

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 agm005274491
data_agm005274491
_cell_length_a     9.44100
_cell_length_b     9.44100
_cell_length_c     9.44100
_cell_angle_alpha  44.69799
_cell_angle_beta   44.69799
_cell_angle_gamma  44.69799
_cell_volume       378.67970
_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 0.99867 0.49788 0.49788 1.00000
  Ca2 Ca 0.49788 0.99867 0.49788 1.00000
  Ca3 Ca 0.70489 0.25379 0.70489 1.00000
  Ca4 Ca 0.29225 0.29225 0.74328 1.00000
  Ca5 Ca 0.74328 0.29225 0.29225 1.00000
  Ca6 Ca 0.29225 0.74328 0.29225 1.00000
  Ca7 Ca 0.70489 0.70489 0.25379 1.00000
  Ca8 Ca 0.25379 0.70489 0.70489 1.00000
  Ca9 Ca 0.49788 0.49788 0.99867 1.00000
  Si1 Si 0.77850 0.77850 0.77850 1.00000
  Si2 Si 0.99265 0.99265 0.99265 1.00000
  Si3 Si 0.21364 0.21364 0.21364 1.00000
  O1 O 0.92703 0.92703 0.92703 1.00000
  O2 O 0.36062 0.98832 0.36062 1.00000
  O3 O 0.05003 0.67344 0.67344 1.00000
  O4 O 0.71417 0.71417 0.71417 1.00000
  O5 O 0.67344 0.67344 0.05003 1.00000
  O6 O 0.98832 0.36062 0.36062 1.00000
  O7 O 0.13992 0.76433 0.13992 1.00000
  O8 O 0.14785 0.14785 0.14785 1.00000
  O9 O 0.67344 0.05003 0.67344 1.00000
  O10 O 0.13992 0.13992 0.76433 1.00000
  O11 O 0.49969 0.49969 0.49969 1.00000
  O12 O 0.76433 0.13992 0.13992 1.00000
  O13 O 0.61377 0.61377 0.61377 1.00000
  O14 O 0.38428 0.38428 0.38428 1.00000
  O15 O 0.36062 0.36062 0.98832 1.00000
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