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Ca3CdP

Alexandria ALEX

Alex-ID: agm003132017 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ca3CdP
Alex-ID
agm003132017
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
357.45
ų
Cell a
4.8490
Å
Cell b
4.8490
Å
Cell c
17.5545
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

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
0.2170
eV/atom
Formation energy
-0.5001
eV/atom
Corrected total energy
-29.6798
eV
Raw total energy
-29.6798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9833
Total magnetisation
1.2207
μB

Additional Information

Prototype ID

ABC3_95_spg194

Decomposition

Ca5P3 Ca5Cd3 CaCd

Computed at

2016-03-02 16:21:01

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: agm003132017).

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 agm003132017
data_agm003132017
_cell_length_a     4.84895
_cell_length_b     4.84895
_cell_length_c     17.55446
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       357.44881
_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 0.33333 0.66667 0.75000 1.00000
  P2 P 0.66667 0.33333 0.25000 1.00000
  Ca1 Ca 0.00000 0.00000 0.25000 1.00000
  Ca2 Ca 0.00000 0.00000 0.75000 1.00000
  Ca3 Ca 0.33333 0.66667 0.90713 1.00000
  Ca4 Ca 0.33333 0.66667 0.59287 1.00000
  Ca5 Ca 0.66667 0.33333 0.40713 1.00000
  Ca6 Ca 0.66667 0.33333 0.09287 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
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