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ScAsO5

Alexandria ALEX

Alex-ID: agm005288343 · Space group: P-1 (#2)

Basic Information

Formula
ScAsO5
Alex-ID
agm005288343
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
200.99
ų
Cell a
5.3725
Å
Cell b
5.7637
Å
Cell c
6.8603
Å
α angle
98.33
°
β angle
92.70
°
γ angle
106.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAsO5
Sc
2.00 · 14.3%
As
2.00 · 14.3%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2682
eV/atom
Formation energy
-2.0510
eV/atom
Corrected total energy
-100.2581
eV
Raw total energy
-93.2352
eV

Electronic Structure

Indirect band gap
1.0189
eV
Direct band gap
1.0804
eV
DOS at Fermi level
-0.0146
Total magnetisation
4.0672
μB

Additional Information

Prototype ID

ABC5_243_spg2

Decomposition

ScAsO4 Sc2As4O13 ScO5

Computed at

2023-05-06 20:36:55.985697

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: agm005288343).

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 agm005288343
data_agm005288343
_cell_length_a     5.37251
_cell_length_b     5.76375
_cell_length_c     6.86032
_cell_angle_alpha  98.32905
_cell_angle_beta   92.69565
_cell_angle_gamma  106.20259
_cell_volume       200.98922
_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 0.62253 0.73141 0.20560 1.00000
  Sc2 Sc 0.37747 0.26859 0.79440 1.00000
  As1 As 0.78329 0.85551 0.73826 1.00000
  As2 As 0.21671 0.14449 0.26174 1.00000
  O1 O 0.61720 0.64775 0.88195 1.00000
  O2 O 0.38280 0.35225 0.11805 1.00000
  O3 O 0.67472 0.11135 0.77482 1.00000
  O4 O 0.32528 0.88865 0.22518 1.00000
  O5 O 0.70644 0.72165 0.49564 1.00000
  O6 O 0.29356 0.27835 0.50436 1.00000
  O7 O 0.10895 0.93984 0.80223 1.00000
  O8 O 0.89105 0.06016 0.19777 1.00000
  O9 O 0.95620 0.58357 0.25823 1.00000
  O10 O 0.04380 0.41643 0.74177 1.00000
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