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AcScO3

Alexandria ALEX

Alex-ID: agm005758933 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
AcScO3
Alex-ID
agm005758933
Elements
3
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
282.85
ų
Cell a
5.8468
Å
Cell b
5.8468
Å
Cell c
10.1410
Å
α angle
73.50
°
β angle
73.50
°
γ angle
59.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcScO3
Ac
4.00 · 20.0%
Sc
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-3.9185
eV/atom
Corrected total energy
-179.6293
eV
Raw total energy
-171.2018
eV

Electronic Structure

Indirect band gap
3.9743
eV
Direct band gap
3.9743
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_782_spg74

Decomposition

AcScO3

Computed at

2023-07-05 06:26:57.120112

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: agm005758933).

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 agm005758933
data_agm005758933
_cell_length_a     5.84683
_cell_length_b     5.84683
_cell_length_c     10.14096
_cell_angle_alpha  73.50339
_cell_angle_beta   73.50339
_cell_angle_gamma  59.71254
_cell_volume       282.85403
_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
  Ac1 Ac 0.87992 0.38180 0.86915 1.00000
  Ac2 Ac 0.61820 0.12008 0.63085 1.00000
  Ac3 Ac 0.12008 0.61820 0.13085 1.00000
  Ac4 Ac 0.38180 0.87992 0.36915 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Sc3 Sc 0.75032 0.24968 0.25000 1.00000
  Sc4 Sc 0.24968 0.75032 0.75000 1.00000
  O1 O 0.84925 0.85022 0.84932 1.00000
  O2 O 0.14978 0.15075 0.65068 1.00000
  O3 O 0.15075 0.14978 0.15068 1.00000
  O4 O 0.85022 0.84925 0.34932 1.00000
  O5 O 0.65035 0.65132 0.65038 1.00000
  O6 O 0.34868 0.34965 0.84962 1.00000
  O7 O 0.34965 0.34868 0.34962 1.00000
  O8 O 0.65132 0.65035 0.15038 1.00000
  O9 O 0.33112 0.82880 0.92005 1.00000
  O10 O 0.17120 0.66888 0.57995 1.00000
  O11 O 0.82880 0.33112 0.42005 1.00000
  O12 O 0.66888 0.17120 0.07995 1.00000
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