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CaInCu

Alexandria ALEX

Alex-ID: agm004372001 · Space group: I4mm (#107)

Basic Information

Formula
CaInCu
Alex-ID
agm004372001
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
68.08
ų
Cell a
5.9800
Å
Cell b
5.9799
Å
Cell c
3.5407
Å
α angle
72.78
°
β angle
72.78
°
γ angle
34.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaInCu
Ca
1.00 · 33.3%
Cu
1.00 · 33.3%
In
1.00 · 33.3%

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
-0.1388
eV/atom
Corrected total energy
-9.3481
eV
Raw total energy
-9.3481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
1.5178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4_spg107

Decomposition

CaIn Cu

Computed at

2022-12-07 22:01:20

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: agm004372001).

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 agm004372001
data_agm004372001
_cell_length_a     5.98005
_cell_length_b     5.97991
_cell_length_c     3.54070
_cell_angle_alpha  72.78191
_cell_angle_beta   72.78273
_cell_angle_gamma  34.44052
_cell_volume       68.08250
_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 0.99282 0.99276 0.00718 1.00000
  Cu1 Cu 0.31046 0.31055 0.68954 1.00000
  In1 In 0.69672 0.69668 0.30328 1.00000
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