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K2Rb5HfAs4

Alexandria ALEX

Alex-ID: agm020143237 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
K2Rb5HfAs4
Alex-ID
agm020143237
Elements
4
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,861.59
ų
Cell a
8.7822
Å
Cell b
10.7157
Å
Cell c
19.7814
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb5HfAs4
K
8.00 · 16.7%
Rb
20.00 · 41.7%
Hf
4.00 · 8.3%
As
16.00 · 33.3%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.4621
eV/atom
Corrected total energy
-164.5573
eV
Raw total energy
-164.5573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
47.3004
Total magnetisation
4.4631
μB

Additional Information

Prototype ID

AB2C4D5_8_spg62

Decomposition

Rb5As4 Rb3As Rb9(HfAs3)2 K5HfAs3

Computed at

2024-09-04 17:35:08.136900

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: agm020143237).

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 agm020143237
data_agm020143237
_cell_length_a     8.78225
_cell_length_b     10.71569
_cell_length_c     19.78142
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1861.58588
_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 0.19191 0.75000 0.33303 1.00000
  K2 K 0.80809 0.25000 0.66697 1.00000
  K3 K 0.69191 0.25000 0.16697 1.00000
  K4 K 0.30809 0.75000 0.83303 1.00000
  K5 K 0.54954 0.75000 0.07075 1.00000
  K6 K 0.45046 0.25000 0.92925 1.00000
  K7 K 0.04954 0.25000 0.42925 1.00000
  K8 K 0.95046 0.75000 0.57075 1.00000
  Rb1 Rb 0.42407 0.75000 0.49078 1.00000
  Rb2 Rb 0.57593 0.25000 0.50922 1.00000
  Rb3 Rb 0.92407 0.25000 0.00922 1.00000
  Rb4 Rb 0.07593 0.75000 0.99078 1.00000
  Rb5 Rb 0.72755 0.53738 0.41664 1.00000
  Rb6 Rb 0.27245 0.46262 0.58336 1.00000
  Rb7 Rb 0.22755 0.46262 0.08336 1.00000
  Rb8 Rb 0.27245 0.03738 0.58336 1.00000
  Rb9 Rb 0.77245 0.53738 0.91664 1.00000
  Rb10 Rb 0.72755 0.96262 0.41664 1.00000
  Rb11 Rb 0.77245 0.96262 0.91664 1.00000
  Rb12 Rb 0.22755 0.03738 0.08336 1.00000
  Rb13 Rb 0.52728 0.54858 0.23932 1.00000
  Rb14 Rb 0.47272 0.45142 0.76068 1.00000
  Rb15 Rb 0.02728 0.45142 0.26068 1.00000
  Rb16 Rb 0.47272 0.04858 0.76068 1.00000
  Rb17 Rb 0.97272 0.54858 0.73932 1.00000
  Rb18 Rb 0.52728 0.95142 0.23932 1.00000
  Rb19 Rb 0.97272 0.95142 0.73932 1.00000
  Rb20 Rb 0.02728 0.04858 0.26068 1.00000
  Hf1 Hf 0.92061 0.75000 0.16303 1.00000
  Hf2 Hf 0.07939 0.25000 0.83697 1.00000
  Hf3 Hf 0.42061 0.25000 0.33697 1.00000
  Hf4 Hf 0.57939 0.75000 0.66303 1.00000
  As1 As 0.22032 0.75000 0.16168 1.00000
  As2 As 0.77968 0.25000 0.83832 1.00000
  As3 As 0.72032 0.25000 0.33832 1.00000
  As4 As 0.27968 0.75000 0.66168 1.00000
  As5 As 0.82740 0.75000 0.28868 1.00000
  As6 As 0.17260 0.25000 0.71132 1.00000
  As7 As 0.32740 0.25000 0.21132 1.00000
  As8 As 0.67260 0.75000 0.78868 1.00000
  As9 As 0.82574 0.54387 0.10112 1.00000
  As10 As 0.17426 0.45613 0.89888 1.00000
  As11 As 0.32574 0.45613 0.39888 1.00000
  As12 As 0.17426 0.04387 0.89888 1.00000
  As13 As 0.67426 0.54387 0.60112 1.00000
  As14 As 0.82574 0.95613 0.10112 1.00000
  As15 As 0.67426 0.95613 0.60112 1.00000
  As16 As 0.32574 0.04387 0.39888 1.00000
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