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CaSc4(Si2O7)2

Alexandria ALEX

Alex-ID: agm005236957 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
CaSc4(Si2O7)2
Alex-ID
agm005236957
Elements
4
Sites
23
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
250.38
ų
Cell a
7.1114
Å
Cell b
7.1114
Å
Cell c
7.1114
Å
α angle
124.34
°
β angle
116.99
°
γ angle
88.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSc4(Si2O7)2
Ca
1.00 · 4.3%
Sc
4.00 · 17.4%
Si
4.00 · 17.4%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.5221
eV/atom
Formation energy
-3.0390
eV/atom
Corrected total energy
-188.3324
eV
Raw total energy
-178.5004
eV

Electronic Structure

Indirect band gap
0.2320
eV
Direct band gap
0.2320
eV
DOS at Fermi level
0.7279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4D14_18_spg44

Decomposition

Sc2Si2O7 Ca3Sc2(SiO4)3 Sc2O3 Si

Computed at

2023-05-09 10:03:31.578022

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: agm005236957).

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 agm005236957
data_agm005236957
_cell_length_a     7.11140
_cell_length_b     7.11140
_cell_length_c     7.11140
_cell_angle_alpha  124.34289
_cell_angle_beta   116.98547
_cell_angle_gamma  88.97385
_cell_volume       250.37753
_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 0.95022 0.95022 0.00000 1.00000
  Sc1 Sc 0.20124 0.47088 0.73037 1.00000
  Sc2 Sc 0.74051 0.47088 0.26963 1.00000
  Sc3 Sc 0.26714 0.50973 0.24259 1.00000
  Sc4 Sc 0.26714 0.02455 0.75741 1.00000
  Si1 Si 0.70122 0.01516 0.68606 1.00000
  Si2 Si 0.32909 0.01516 0.31394 1.00000
  Si3 Si 0.73077 0.98655 0.25578 1.00000
  Si4 Si 0.73077 0.47499 0.74422 1.00000
  O1 O 0.64696 0.09501 0.03035 1.00000
  O2 O 0.43956 0.31561 0.54171 1.00000
  O3 O 0.06466 0.09501 0.44805 1.00000
  O4 O 0.15730 0.15730 0.00000 1.00000
  O5 O 0.71642 0.71642 0.00000 1.00000
  O6 O 0.64696 0.61661 0.55195 1.00000
  O7 O 0.43956 0.89786 0.12395 1.00000
  O8 O 0.77390 0.31561 0.87605 1.00000
  O9 O 0.40929 0.40929 0.00000 1.00000
  O10 O 0.11673 0.61673 0.50000 1.00000
  O11 O 0.06466 0.61661 0.96965 1.00000
  O12 O 0.79516 0.29516 0.50000 1.00000
  O13 O 0.41682 0.91682 0.50000 1.00000
  O14 O 0.77390 0.89786 0.45829 1.00000
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