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CaCuNi

Alexandria ALEX

Alex-ID: agm003201247 · Space group: Imma (#74)

Basic Information

Formula
CaCuNi
Alex-ID
agm003201247
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
98.36
ų
Cell a
5.1307
Å
Cell b
5.1744
Å
Cell c
5.1750
Å
α angle
89.91
°
β angle
119.56
°
γ angle
60.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCuNi
Ni
2.00 · 33.3%
Ca
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.1443
eV/atom
Corrected total energy
-24.7578
eV
Raw total energy
-24.7578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
1.8979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Ca2CuNi3 CaCu4Ni CaCu

Computed at

2021-12-02 23:13:09.011492

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: agm003201247).

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 agm003201247
data_agm003201247
_cell_length_a     5.13071
_cell_length_b     5.17443
_cell_length_c     5.17502
_cell_angle_alpha  89.90812
_cell_angle_beta   119.55880
_cell_angle_gamma  60.44452
_cell_volume       98.35990
_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
  Ni1 Ni 0.37919 0.09923 0.98598 1.00000
  Ni2 Ni 0.87931 0.59910 0.48610 1.00000
  Ca1 Ca 0.12924 0.72224 0.10909 1.00000
  Ca2 Ca 0.62922 0.47600 0.86284 1.00000
  Cu1 Cu 0.87926 0.09896 0.48588 1.00000
  Cu2 Cu 0.37923 0.09896 0.48589 1.00000
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