Navigation

HEAS Data Platform · Materials Science Database

Ca3CdP

Alexandria ALEX

Alex-ID: agm003132016 · Space group: R-3c (#167)

Basic Information

Formula
Ca3CdP
Alex-ID
agm003132016
Elements
3
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
301.18
ų
Cell a
6.8255
Å
Cell b
6.8255
Å
Cell c
6.8255
Å
α angle
78.53
°
β angle
78.53
°
γ angle
78.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3CdP
P
2.00 · 20.0%
Ca
6.00 · 60.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3551
eV/atom
Formation energy
-0.3620
eV/atom
Corrected total energy
-28.2994
eV
Raw total energy
-28.2994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1253_spg167

Decomposition

Ca5P3 Ca5Cd3 CaCd

Computed at

2016-03-02 16:13:26

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: agm003132016).

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 agm003132016
data_agm003132016
_cell_length_a     6.82547
_cell_length_b     6.82547
_cell_length_c     6.82547
_cell_angle_alpha  78.53111
_cell_angle_beta   78.53111
_cell_angle_gamma  78.53111
_cell_volume       301.17763
_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
  P1 P 0.25000 0.25000 0.25000 1.00000
  P2 P 0.75000 0.75000 0.75000 1.00000
  Ca1 Ca 0.92570 0.57430 0.25000 1.00000
  Ca2 Ca 0.57430 0.25000 0.92570 1.00000
  Ca3 Ca 0.25000 0.92570 0.57430 1.00000
  Ca4 Ca 0.75000 0.07430 0.42570 1.00000
  Ca5 Ca 0.42570 0.75000 0.07430 1.00000
  Ca6 Ca 0.07430 0.42570 0.75000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
Get direct link