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HEAS Data Platform · Materials Science Database

KNa4YbO3

Alexandria ALEX

Alex-ID: agm085776426 · Space group: Cm (#8)

Basic Information

Formula
KNa4YbO3
Alex-ID
agm085776426
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
218.74
ų
Cell a
6.2088
Å
Cell b
6.2088
Å
Cell c
6.6558
Å
α angle
95.80
°
β angle
84.20
°
γ angle
60.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa4YbO3
K
1.00 · 11.1%
Na
4.00 · 44.4%
Yb
1.00 · 11.1%
O
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1370
eV/atom
Formation energy
-1.6086
eV/atom
Corrected total energy
-37.2561
eV
Raw total energy
-35.1493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
17.6284
Total magnetisation
0.3907
μB

Additional Information

Prototype ID

ABC3D4_261_spg8

Decomposition

Na2O K YbO

Computed at

2025-02-23 11:09:50

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: agm085776426).

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 agm085776426
data_agm085776426
_cell_length_a     6.20880
_cell_length_b     6.20880
_cell_length_c     6.65582
_cell_angle_alpha  95.80014
_cell_angle_beta   84.19986
_cell_angle_gamma  60.48601
_cell_volume       218.74136
_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 0.81978 0.18022 0.79740 1.00000
  Na1 Na 0.59681 0.07415 0.38742 1.00000
  Na2 Na 0.54038 0.81010 0.71527 1.00000
  Na3 Na 0.92585 0.40319 0.38742 1.00000
  Na4 Na 0.18990 0.45962 0.71527 1.00000
  Yb1 Yb 0.24957 0.75043 0.38760 1.00000
  O1 O 0.53137 0.46863 0.52962 1.00000
  O2 O 0.23151 0.08631 0.54021 1.00000
  O3 O 0.91369 0.76849 0.54021 1.00000
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