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Ca3Cd5In6

Alexandria ALEX

Alex-ID: agm005705208 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ca3Cd5In6
Alex-ID
agm005705208
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
732.00
ų
Cell a
4.9059
Å
Cell b
10.8677
Å
Cell c
13.7295
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Cd5In6
Ca
6.00 · 21.4%
Cd
10.00 · 35.7%
In
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.2391
eV/atom
Corrected total energy
-61.1790
eV
Raw total energy
-61.1790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0395
eV
DOS at Fermi level
10.6594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

CdIn6 CaCd6 CaIn2

Computed at

2023-06-30 09:12:21.309239

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: agm005705208).

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 agm005705208
data_agm005705208
_cell_length_a     4.90592
_cell_length_b     10.86773
_cell_length_c     13.72948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       732.00395
_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 0.00000 0.25266 0.71010 1.00000
  Ca2 Ca 0.50000 0.74734 0.21010 1.00000
  Ca3 Ca 0.50000 0.74734 0.78990 1.00000
  Ca4 Ca 0.00000 0.25114 0.00000 1.00000
  Ca5 Ca 0.50000 0.74886 0.50000 1.00000
  Ca6 Ca 0.00000 0.25266 0.28990 1.00000
  Cd1 Cd 0.00000 0.52896 0.85371 1.00000
  Cd2 Cd 0.00000 0.88166 0.64422 1.00000
  Cd3 Cd 0.00000 0.74514 0.00000 1.00000
  Cd4 Cd 0.50000 0.47104 0.64629 1.00000
  Cd5 Cd 0.50000 0.25486 0.50000 1.00000
  Cd6 Cd 0.00000 0.52896 0.14629 1.00000
  Cd7 Cd 0.50000 0.47104 0.35371 1.00000
  Cd8 Cd 0.00000 0.88166 0.35578 1.00000
  Cd9 Cd 0.50000 0.11834 0.85578 1.00000
  Cd10 Cd 0.50000 0.11834 0.14422 1.00000
  In1 In 0.00000 0.96751 0.85241 1.00000
  In2 In 0.50000 0.03249 0.64759 1.00000
  In3 In 0.50000 0.37898 0.84960 1.00000
  In4 In 0.50000 0.57841 0.00000 1.00000
  In5 In 0.00000 0.42159 0.50000 1.00000
  In6 In 0.00000 0.62102 0.65040 1.00000
  In7 In 0.00000 0.62102 0.34960 1.00000
  In8 In 0.50000 0.91411 0.00000 1.00000
  In9 In 0.00000 0.96751 0.14759 1.00000
  In10 In 0.50000 0.37898 0.15040 1.00000
  In11 In 0.00000 0.08589 0.50000 1.00000
  In12 In 0.50000 0.03249 0.35241 1.00000
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