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Cd3P2H9

Alexandria ALEX

Alex-ID: agm006192003 · Space group: P-1 (#2)

Basic Information

Formula
Cd3P2H9
Alex-ID
agm006192003
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
241.14
ų
Cell a
5.9982
Å
Cell b
7.3539
Å
Cell c
6.7745
Å
α angle
84.51
°
β angle
85.09
°
γ angle
124.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3P2H9
P
2.00 · 14.3%
Cd
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1832
eV/atom
Formation energy
0.0896
eV/atom
Corrected total energy
-41.4934
eV
Raw total energy
-41.4934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_709_spg1

Decomposition

PH4 Cd CdH4

Computed at

2024-02-02 08:04:29

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: agm006192003).

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 agm006192003
data_agm006192003
_cell_length_a     5.99823
_cell_length_b     7.35388
_cell_length_c     6.77449
_cell_angle_alpha  84.50806
_cell_angle_beta   85.08917
_cell_angle_gamma  124.63368
_cell_volume       241.14303
_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 0.40574 0.70825 0.53681 1.00000
  P2 P 0.59425 0.29175 0.46319 1.00000
  Cd1 Cd 0.39562 0.70273 0.97374 1.00000
  Cd2 Cd 0.00000 1.00000 1.00000 1.00000
  Cd3 Cd 0.60438 0.29727 0.02626 1.00000
  H1 H 0.73825 0.50446 0.52675 1.00000
  H2 H 0.72815 0.21377 0.56996 1.00000
  H3 H 0.50000 1.00000 1.00000 1.00000
  H4 H 0.27185 0.78623 0.43004 1.00000
  H5 H 0.64097 0.81262 0.37935 1.00000
  H6 H 0.35902 0.18738 0.62066 1.00000
  H7 H 0.26175 0.49554 0.47325 1.00000
  H8 H 0.00000 0.50000 1.00000 1.00000
  H9 H 0.50000 0.50000 0.00001 1.00000
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