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ScCdAsO5

Alexandria ALEX

Alex-ID: agm005064232 · Space group: C2/c (#15)

Basic Information

Formula
ScCdAsO5
Alex-ID
agm005064232
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
225.81
ų
Cell a
5.7885
Å
Cell b
5.7885
Å
Cell c
7.5741
Å
α angle
105.74
°
β angle
105.74
°
γ angle
100.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCdAsO5
Sc
2.00 · 12.5%
Cd
2.00 · 12.5%
As
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-2.3805
eV/atom
Corrected total energy
-111.4791
eV
Raw total energy
-104.4562
eV

Electronic Structure

Indirect band gap
2.0515
eV
Direct band gap
2.0515
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0732
μB

Additional Information

Prototype ID

ABCD5_45_spg9

Decomposition

Cd3(AsO4)2 ScAsO4 Sc2O3

Computed at

2022-07-13 04:31:27.339960

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: agm005064232).

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 agm005064232
data_agm005064232
_cell_length_a     5.78850
_cell_length_b     5.78850
_cell_length_c     7.57406
_cell_angle_alpha  105.73886
_cell_angle_beta   105.73886
_cell_angle_gamma  100.62930
_cell_volume       225.80553
_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 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.31739 0.68261 0.25000 1.00000
  Cd2 Cd 0.68261 0.31739 0.75000 1.00000
  As1 As 0.66065 0.33935 0.25000 1.00000
  As2 As 0.33935 0.66065 0.75000 1.00000
  O1 O 0.08047 0.91953 0.25000 1.00000
  O2 O 0.91953 0.08047 0.75000 1.00000
  O3 O 0.84487 0.30556 0.10607 1.00000
  O4 O 0.15513 0.69444 0.89393 1.00000
  O5 O 0.69444 0.15513 0.39393 1.00000
  O6 O 0.30556 0.84487 0.60607 1.00000
  O7 O 0.71477 0.64484 0.39511 1.00000
  O8 O 0.28523 0.35516 0.60489 1.00000
  O9 O 0.35516 0.28523 0.10489 1.00000
  O10 O 0.64484 0.71477 0.89511 1.00000
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