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K8PrAs4

Alexandria ALEX

Alex-ID: agm098018014 · Space group: Pm (#6)

Basic Information

Formula
K8PrAs4
Alex-ID
agm098018014
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
498.18
ų
Cell a
5.3628
Å
Cell b
10.2469
Å
Cell c
9.5916
Å
α angle
70.94
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8PrAs4
K
8.00 · 61.5%
Pr
1.00 · 7.7%
As
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
-0.4283
eV/atom
Corrected total energy
-37.7677
eV
Raw total energy
-37.7677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
14.9896
Total magnetisation
1.1662
μB

Additional Information

Prototype ID

AB4C8_1593_spg1

Decomposition

K5As4 K3As PrAs

Computed at

2025-06-16 05:55:19

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: agm098018014).

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 agm098018014
data_agm098018014
_cell_length_a     5.36283
_cell_length_b     10.24688
_cell_length_c     9.59162
_cell_angle_alpha  70.93777
_cell_angle_beta   89.99646
_cell_angle_gamma  89.98953
_cell_volume       498.17893
_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 0.26900 0.12624 0.10256 1.00000
  K2 K 0.26913 0.44358 0.27895 1.00000
  K3 K 0.26939 0.68598 0.55118 1.00000
  K4 K 0.26895 0.31269 0.68548 1.00000
  K5 K 0.76927 0.89843 0.36910 1.00000
  K6 K 0.76916 0.18902 0.51841 1.00000
  K7 K 0.76925 0.48212 0.83941 1.00000
  K8 K 0.76925 0.70371 0.09325 1.00000
  Pr1 Pr 0.26941 0.92607 0.80129 1.00000
  As1 As 0.76939 0.04581 0.89646 1.00000
  As2 As 0.26927 0.62419 0.91965 1.00000
  As3 As 0.76930 0.52735 0.46658 1.00000
  As4 As 0.26923 0.03480 0.47769 1.00000
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