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CaScRu

Alexandria ALEX

Alex-ID: agm002052525 · Space group: P1 (#1)

Basic Information

Formula
CaScRu
Alex-ID
agm002052525
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
146.04
ų
Cell a
3.3455
Å
Cell b
6.9200
Å
Cell c
7.2011
Å
α angle
66.24
°
β angle
77.05
°
γ angle
75.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaScRu
Sc
2.00 · 33.3%
Ru
2.00 · 33.3%
Ca
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2676
eV/atom
Formation energy
-0.0936
eV/atom
Corrected total energy
-35.7803
eV
Raw total energy
-35.7803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
4.3913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_699_spg8

Decomposition

Ca ScRu

Computed at

2021-10-19 10:59:47

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: agm002052525).

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 agm002052525
data_agm002052525
_cell_length_a     3.34549
_cell_length_b     6.92004
_cell_length_c     7.20112
_cell_angle_alpha  66.24076
_cell_angle_beta   77.04807
_cell_angle_gamma  75.03826
_cell_volume       146.04355
_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 0.69118 0.79750 0.33982 1.00000
  Sc2 Sc 0.37772 0.90245 0.88310 1.00000
  Ru1 Ru 0.02818 0.85328 0.61309 1.00000
  Ru2 Ru 0.13013 0.09045 0.13237 1.00000
  Ca1 Ca 0.60394 0.42040 0.82835 1.00000
  Ca2 Ca 0.42178 0.26658 0.38762 1.00000
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