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Ca3CdIn2

Alexandria ALEX

Alex-ID: agm031886649 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ca3CdIn2
Alex-ID
agm031886649
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
171.22
ų
Cell a
3.8771
Å
Cell b
3.8771
Å
Cell c
11.3905
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3CdIn2
Ca
3.00 · 50.0%
Cd
1.00 · 16.7%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.4296
eV/atom
Corrected total energy
-15.0466
eV
Raw total energy
-15.0466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
2.8847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4749_spg47

Decomposition

Ca3CdIn2

Computed at

2024-12-02 23:08:34

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: agm031886649).

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 agm031886649
data_agm031886649
_cell_length_a     3.87707
_cell_length_b     3.87707
_cell_length_c     11.39048
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.21804
_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
  Ca2 Ca 0.50000 0.50000 0.66558 1.00000
  Ca3 Ca 0.50000 0.50000 0.33442 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.83334 1.00000
  In2 In 0.00000 0.00000 0.16666 1.00000
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