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CaScSi2O7

Alexandria ALEX

Alex-ID: agm002175673 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
CaScSi2O7
Alex-ID
agm002175673
Elements
4
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
141.55
ų
Cell a
4.7411
Å
Cell b
5.6376
Å
Cell c
5.6376
Å
α angle
106.68
°
β angle
96.72
°
γ angle
96.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaScSi2O7
Sc
1.00 · 9.1%
Ca
1.00 · 9.1%
Si
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-3.3071
eV/atom
Corrected total energy
-90.2653
eV
Raw total energy
-85.3493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0387
eV
DOS at Fermi level
4.4321
Total magnetisation
1.0062
μB

Additional Information

Prototype ID

ABC2D7_17_spg5

Decomposition

Sc2Si2O7 Si6O13 Ca3Sc2(SiO4)3 CaO10

Computed at

2023-03-26 13:43:00.166201

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: agm002175673).

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 agm002175673
data_agm002175673
_cell_length_a     4.74114
_cell_length_b     5.63760
_cell_length_c     5.63760
_cell_angle_alpha  106.67712
_cell_angle_beta   96.71741
_cell_angle_gamma  96.71741
_cell_volume       141.55042
_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
  Sc1 Sc 0.50000 0.69190 0.30810 1.00000
  Ca1 Ca 0.50000 0.30371 0.69629 1.00000
  Si1 Si 0.89299 0.21759 0.20804 1.00000
  Si2 Si 0.10701 0.79196 0.78241 1.00000
  O1 O 0.68635 0.39398 0.10985 1.00000
  O2 O 0.31365 0.89015 0.60602 1.00000
  O3 O 0.72567 0.04595 0.35262 1.00000
  O4 O 0.27433 0.64738 0.95405 1.00000
  O5 O 1.00000 0.04530 0.95470 1.00000
  O6 O 0.80315 0.62294 0.61145 1.00000
  O7 O 0.19685 0.38855 0.37706 1.00000
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