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CaInPd

Alexandria ALEX

Alex-ID: agm002141663 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
CaInPd
Alex-ID
agm002141663
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
206.17
ų
Cell a
4.0079
Å
Cell b
7.7068
Å
Cell c
7.7068
Å
α angle
119.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaInPd
Ca
3.00 · 33.3%
Pd
3.00 · 33.3%
In
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.6817
eV/atom
Corrected total energy
-36.0292
eV
Raw total energy
-36.0292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11_spg189

Decomposition

CaInPd

Computed at

2018-06-04 00:50:54

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: agm002141663).

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 agm002141663
data_agm002141663
_cell_length_a     4.00794
_cell_length_b     7.70684
_cell_length_c     7.70684
_cell_angle_alpha  119.99378
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.17297
_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 0.59456 0.99999 1.00000
  Ca2 Ca 0.50000 0.99999 0.59456 1.00000
  Ca3 Ca 0.50000 0.40544 0.40544 1.00000
  Pd1 Pd 0.50000 0.00001 0.00001 1.00000
  Pd2 Pd 0.00000 0.33333 0.66668 1.00000
  Pd3 Pd 0.00000 0.66668 0.33333 1.00000
  In1 In 0.00000 0.74088 0.74088 1.00000
  In2 In 0.00000 0.25912 0.99999 1.00000
  In3 In 0.00000 0.99999 0.25912 1.00000
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