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K2YbPaSe4

Alexandria ALEX

Alex-ID: agm090093495 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
K2YbPaSe4
Alex-ID
agm090093495
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
242.07
ų
Cell a
7.3753
Å
Cell b
4.2735
Å
Cell c
8.0571
Å
α angle
90.00
°
β angle
107.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2YbPaSe4
K
2.00 · 25.0%
Yb
1.00 · 12.5%
Pa
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5515
eV/atom
Corrected total energy
-39.6031
eV
Raw total energy
-39.6031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
22.3720
Total magnetisation
0.8093
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

K2YbPaSe4

Computed at

2025-07-01 22:25:26

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: agm090093495).

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 agm090093495
data_agm090093495
_cell_length_a     7.37530
_cell_length_b     4.27352
_cell_length_c     8.05710
_cell_angle_alpha  90.00000
_cell_angle_beta   107.59390
_cell_angle_gamma  90.00000
_cell_volume       242.06864
_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 0.50000 0.50000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  Yb1 Yb 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.77074 0.50000 0.79312 1.00000
  Se2 Se 0.22926 0.50000 0.20688 1.00000
  Se3 Se 0.74531 0.00000 0.20556 1.00000
  Se4 Se 0.25469 0.00000 0.79444 1.00000
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