Navigation

HEAS Data Platform · Materials Science Database

Cd(PH4)2

Alexandria ALEX

Alex-ID: agm005961879 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cd(PH4)2
Alex-ID
agm005961879
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
301.52
ų
Cell a
5.1336
Å
Cell b
8.3406
Å
Cell c
8.3082
Å
α angle
65.67
°
β angle
72.00
°
γ angle
72.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(PH4)2
Cd
2.00 · 9.1%
P
4.00 · 18.2%
H
16.00 · 72.7%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
-0.0154
eV/atom
Corrected total energy
-75.6607
eV
Raw total energy
-75.6607
eV

Electronic Structure

Indirect band gap
3.5933
eV
Direct band gap
3.7479
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1033_spg15

Decomposition

PH4 Cd

Computed at

2023-07-11 13:25:07.893314

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: agm005961879).

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 agm005961879
data_agm005961879
_cell_length_a     5.13362
_cell_length_b     8.34064
_cell_length_c     8.30824
_cell_angle_alpha  65.66671
_cell_angle_beta   72.00418
_cell_angle_gamma  72.07645
_cell_volume       301.52278
_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
  Cd1 Cd 0.02975 0.75000 0.25000 1.00000
  Cd2 Cd 0.97025 0.25000 0.75000 1.00000
  P1 P 0.53617 0.75812 0.98233 1.00000
  P2 P 0.72338 0.25812 0.48233 1.00000
  P3 P 0.27662 0.74188 0.51767 1.00000
  P4 P 0.46383 0.24188 0.01767 1.00000
  H1 H 0.40837 0.88520 0.47856 1.00000
  H2 H 0.85838 0.97266 0.20733 1.00000
  H3 H 0.69168 0.89672 0.88465 1.00000
  H4 H 0.92593 0.23021 0.32996 1.00000
  H5 H 0.30832 0.10328 0.11535 1.00000
  H6 H 0.48611 0.26979 0.17004 1.00000
  H7 H 0.07407 0.76979 0.67004 1.00000
  H8 H 0.52694 0.39672 0.38465 1.00000
  H9 H 0.51389 0.73021 0.82996 1.00000
  H10 H 0.77212 0.61480 0.02144 1.00000
  H11 H 0.96164 0.47266 0.70733 1.00000
  H12 H 0.03836 0.52734 0.29267 1.00000
  H13 H 0.22788 0.38520 0.97856 1.00000
  H14 H 0.47306 0.60328 0.61535 1.00000
  H15 H 0.59163 0.11480 0.52144 1.00000
  H16 H 0.14162 0.02734 0.79267 1.00000
Get direct link