Navigation

HEAS Data Platform · Materials Science Database

KRb2Pa2Te5

Alexandria ALEX

Alex-ID: agm005139428 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
KRb2Pa2Te5
Alex-ID
agm005139428
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
782.03
ų
Cell a
4.0576
Å
Cell b
13.8828
Å
Cell c
13.8828
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2Pa2Te5
K
2.00 · 10.0%
Rb
4.00 · 20.0%
Pa
4.00 · 20.0%
Te
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1102
eV/atom
Formation energy
-0.8843
eV/atom
Corrected total energy
-93.1725
eV
Raw total energy
-93.1725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.1214
Total magnetisation
4.9602
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

KRb3(PaTe3)2 K2Pa2Te5 Rb2Pa2Te5 Pa7Te

Computed at

2022-07-14 20:53:12.762247

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: agm005139428).

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 agm005139428
data_agm005139428
_cell_length_a     4.05764
_cell_length_b     13.88276
_cell_length_c     13.88276
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       782.03350
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Rb1 Rb 0.00000 0.68158 0.18158 1.00000
  Rb2 Rb 0.00000 0.31842 0.81842 1.00000
  Rb3 Rb 0.00000 0.18158 0.31842 1.00000
  Rb4 Rb 0.00000 0.81842 0.68158 1.00000
  Pa1 Pa 0.00000 0.11916 0.61916 1.00000
  Pa2 Pa 0.00000 0.88084 0.38084 1.00000
  Pa3 Pa 0.00000 0.61916 0.88084 1.00000
  Pa4 Pa 0.00000 0.38084 0.11916 1.00000
  Te1 Te 0.50000 0.21941 0.07166 1.00000
  Te2 Te 0.50000 0.78059 0.92834 1.00000
  Te3 Te 0.50000 0.07166 0.78059 1.00000
  Te4 Te 0.50000 0.71941 0.42834 1.00000
  Te5 Te 0.50000 0.92834 0.21941 1.00000
  Te6 Te 0.50000 0.28059 0.57166 1.00000
  Te7 Te 0.50000 0.57166 0.71941 1.00000
  Te8 Te 0.50000 0.42834 0.28059 1.00000
  Te9 Te 0.50000 0.50000 0.00000 1.00000
  Te10 Te 0.50000 0.00000 0.50000 1.00000
Get direct link