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K3As4Pd7

Alexandria ALEX

Alex-ID: agm005703441 · Space group: C2/m (#12)

Basic Information

Formula
K3As4Pd7
Alex-ID
agm005703441
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.54
ų
Cell a
4.2966
Å
Cell b
8.9529
Å
Cell c
8.6080
Å
α angle
77.10
°
β angle
75.55
°
γ angle
76.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3As4Pd7
K
3.00 · 21.4%
As
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-0.3587
eV/atom
Corrected total energy
-63.2769
eV
Raw total energy
-63.2769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_33_spg12

Decomposition

KAs3Pd5 K2As2Pd3 KAsPd2

Computed at

2023-06-29 16:42:21.466351

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: agm005703441).

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 agm005703441
data_agm005703441
_cell_length_a     4.29664
_cell_length_b     8.95285
_cell_length_c     8.60798
_cell_angle_alpha  77.09571
_cell_angle_beta   75.54774
_cell_angle_gamma  76.11585
_cell_volume       306.53798
_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 0.28597 0.21373 0.21434 1.00000
  K2 K 0.71403 0.78627 0.78566 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  As1 As 0.66821 0.52123 0.14235 1.00000
  As2 As 0.33179 0.47877 0.85765 1.00000
  As3 As 0.89502 0.89899 0.31096 1.00000
  As4 As 0.10498 0.10101 0.68904 1.00000
  Pd1 Pd 0.30498 0.90966 0.48038 1.00000
  Pd2 Pd 0.49717 0.18972 0.81593 1.00000
  Pd3 Pd 0.86383 0.34794 0.92441 1.00000
  Pd4 Pd 0.69502 0.09034 0.51962 1.00000
  Pd5 Pd 0.13617 0.65206 0.07559 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.50283 0.81028 0.18407 1.00000
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