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CaSc5

Alexandria ALEX

Alex-ID: agm005445041 · Space group: Cmmm (#65)

Basic Information

Formula
CaSc5
Alex-ID
agm005445041
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
159.17
ų
Cell a
7.4230
Å
Cell b
7.4230
Å
Cell c
4.7490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSc5
Ca
1.00 · 16.7%
Sc
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1516
eV/atom
Formation energy
0.1516
eV/atom
Corrected total energy
-32.7502
eV
Raw total energy
-32.7502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4602
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB5_8_spg65

Decomposition

Sc Ca

Computed at

2023-03-22 16:47:37.626398

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: agm005445041).

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 agm005445041
data_agm005445041
_cell_length_a     7.42296
_cell_length_b     7.42296
_cell_length_c     4.74900
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.53502
_cell_volume       159.16854
_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 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.32410 0.67590 0.50000 1.00000
  Sc2 Sc 0.17431 0.82569 0.00000 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Sc4 Sc 0.82569 0.17431 0.00000 1.00000
  Sc5 Sc 0.67590 0.32410 0.50000 1.00000
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