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Ca2CdIn

Alexandria ALEX

Alex-ID: agm113552809 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Ca2CdIn
Alex-ID
agm113552809
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
227.78
ų
Cell a
3.8674
Å
Cell b
5.4285
Å
Cell c
10.8496
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CdIn
Ca
4.00 · 50.0%
Cd
2.00 · 25.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.4092
eV/atom
Corrected total energy
-18.6686
eV
Raw total energy
-18.6686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_787_spg11

Decomposition

Ca3CdIn2 Ca3Cd2In

Computed at

2025-06-30 16:41:20

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: agm113552809).

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 agm113552809
data_agm113552809
_cell_length_a     3.86741
_cell_length_b     5.42848
_cell_length_c     10.84957
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.77741
_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 0.75000 0.62259 1.00000
  Ca2 Ca 0.50000 0.25000 0.37741 1.00000
  Ca3 Ca 0.50000 0.75000 0.12442 1.00000
  Ca4 Ca 0.50000 0.25000 0.87558 1.00000
  Cd1 Cd 0.00000 0.75000 0.37186 1.00000
  Cd2 Cd 0.00000 0.25000 0.62814 1.00000
  In1 In 0.00000 0.75000 0.87176 1.00000
  In2 In 0.00000 0.25000 0.12824 1.00000
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