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KPmCd17

Alexandria ALEX

Alex-ID: agm005757480 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
KPmCd17
Alex-ID
agm005757480
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
456.67
ų
Cell a
7.7646
Å
Cell b
7.7646
Å
Cell c
7.7646
Å
α angle
82.36
°
β angle
82.36
°
γ angle
82.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPmCd17
K
1.00 · 5.3%
Pm
1.00 · 5.3%
Cd
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.0917
eV/atom
Corrected total energy
-23.2960
eV
Raw total energy
-23.2960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
7.1357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC17_5_spg160

Decomposition

Pm2Cd17 KCd11 PmCd5

Computed at

2023-07-11 16:34:33.079517

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: agm005757480).

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 agm005757480
data_agm005757480
_cell_length_a     7.76460
_cell_length_b     7.76460
_cell_length_c     7.76460
_cell_angle_alpha  82.36089
_cell_angle_beta   82.36089
_cell_angle_gamma  82.36090
_cell_volume       456.67200
_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
  K1 K 0.66269 0.66269 0.66269 1.00000
  Pm1 Pm 0.33020 0.33020 0.33020 1.00000
  Cd1 Cd 0.29682 0.00162 0.70013 1.00000
  Cd2 Cd 0.70013 0.29682 0.00162 1.00000
  Cd3 Cd 0.00162 0.70013 0.29682 1.00000
  Cd4 Cd 0.29682 0.70013 0.00162 1.00000
  Cd5 Cd 0.00162 0.29682 0.70013 1.00000
  Cd6 Cd 0.70013 0.00162 0.29682 1.00000
  Cd7 Cd 0.34890 0.86566 0.34890 1.00000
  Cd8 Cd 0.34890 0.34890 0.86566 1.00000
  Cd9 Cd 0.86566 0.34890 0.34890 1.00000
  Cd10 Cd 0.62940 0.18747 0.62940 1.00000
  Cd11 Cd 0.62940 0.62940 0.18747 1.00000
  Cd12 Cd 0.18747 0.62940 0.62940 1.00000
  Cd13 Cd 0.98669 0.51447 0.98669 1.00000
  Cd14 Cd 0.98669 0.98669 0.51447 1.00000
  Cd15 Cd 0.51447 0.98669 0.98669 1.00000
  Cd16 Cd 0.90676 0.90676 0.90676 1.00000
  Cd17 Cd 0.10563 0.10563 0.10563 1.00000
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