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CaCuRu

Alexandria ALEX

Alex-ID: agm005696069 · Space group: Imma (#74)

Basic Information

Formula
CaCuRu
Alex-ID
agm005696069
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
105.59
ų
Cell a
5.0418
Å
Cell b
5.3621
Å
Cell c
5.3621
Å
α angle
60.18
°
β angle
61.96
°
γ angle
61.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCuRu
Ca
2.00 · 33.3%
Cu
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.0369
eV/atom
Corrected total energy
-31.0970
eV
Raw total energy
-31.0970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0311
eV
DOS at Fermi level
5.3623
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

CaCu Ru

Computed at

2023-06-17 01:32:21.489856

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: agm005696069).

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 agm005696069
data_agm005696069
_cell_length_a     5.04175
_cell_length_b     5.36214
_cell_length_c     5.36214
_cell_angle_alpha  60.18192
_cell_angle_beta   61.95760
_cell_angle_gamma  61.95761
_cell_volume       105.58582
_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 0.88122 0.36878 0.36878 1.00000
  Ca2 Ca 0.11878 0.63122 0.63122 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
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