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Cs2CdP

Alexandria ALEX

Alex-ID: agm005497966 · Space group: I-42d (#122)

Basic Information

Formula
Cs2CdP
Alex-ID
agm005497966
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
482.42
ų
Cell a
9.9974
Å
Cell b
9.9974
Å
Cell c
9.9974
Å
α angle
93.84
°
β angle
93.84
°
γ angle
150.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CdP
Cs
4.00 · 50.0%
Cd
2.00 · 25.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1769
eV/atom
Formation energy
-0.1123
eV/atom
Corrected total energy
-16.9913
eV
Raw total energy
-16.9913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8249
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

CsCdP Cs4CdP2 CsCd11

Computed at

2023-03-19 03:19:45.888229

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: agm005497966).

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 agm005497966
data_agm005497966
_cell_length_a     9.99739
_cell_length_b     9.99739
_cell_length_c     9.99739
_cell_angle_alpha  93.83795
_cell_angle_beta   93.83795
_cell_angle_gamma  150.01202
_cell_volume       482.42258
_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
  Cs1 Cs 0.68680 0.37500 0.81180 1.00000
  Cs2 Cs 0.56320 0.87500 0.18820 1.00000
  Cs3 Cs 0.12500 0.31320 0.68820 1.00000
  Cs4 Cs 0.62500 0.43680 0.31180 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.75000 0.25000 0.50000 1.00000
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