Navigation

HEAS Data Platform · Materials Science Database

Zn2Cd2P

Alexandria ALEX

Alex-ID: agm003008367 · Space group: P4/mbm (#127)

Basic Information

Formula
Zn2Cd2P
Alex-ID
agm003008367
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
191.78
ų
Cell a
7.8961
Å
Cell b
7.8961
Å
Cell c
3.0760
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Cd2P
P
2.00 · 20.0%
Zn
4.00 · 40.0%
Cd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4339
eV/atom
Formation energy
0.3454
eV/atom
Corrected total energy
-16.1730
eV
Raw total energy
-16.1730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Zn3P2 Zn Cd

Computed at

2023-03-29 16:48:20.772113

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: agm003008367).

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 agm003008367
data_agm003008367
_cell_length_a     7.89609
_cell_length_b     7.89609
_cell_length_c     3.07601
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.78399
_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 0.00000 0.00000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.32930 0.82930 0.00000 1.00000
  Zn2 Zn 0.82930 0.67070 0.00000 1.00000
  Zn3 Zn 0.67070 0.17070 0.00000 1.00000
  Zn4 Zn 0.17070 0.32930 0.00000 1.00000
  Cd1 Cd 0.13301 0.63301 0.50000 1.00000
  Cd2 Cd 0.63301 0.86699 0.50000 1.00000
  Cd3 Cd 0.86699 0.36699 0.50000 1.00000
  Cd4 Cd 0.36699 0.13301 0.50000 1.00000
Get direct link