Navigation

HEAS Data Platform · Materials Science Database

K8Na4Y

Alexandria ALEX

Alex-ID: agm097873604 · Space group: P1 (#1)

Basic Information

Formula
K8Na4Y
Alex-ID
agm097873604
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
722.36
ų
Cell a
4.1781
Å
Cell b
14.5097
Å
Cell c
14.3695
Å
α angle
57.29
°
β angle
98.04
°
γ angle
89.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Na4Y
K
8.00 · 61.5%
Na
4.00 · 30.8%
Y
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1477
eV/atom
Formation energy
0.1470
eV/atom
Corrected total energy
-18.6461
eV
Raw total energy
-18.6461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
10.9117
Total magnetisation
0.4245
μB

Additional Information

Prototype ID

AB4C8_800_spg8

Decomposition

K KNa2 Y

Computed at

2025-06-22 05:00:42

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: agm097873604).

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 agm097873604
data_agm097873604
_cell_length_a     4.17809
_cell_length_b     14.50971
_cell_length_c     14.36951
_cell_angle_alpha  57.28916
_cell_angle_beta   98.04450
_cell_angle_gamma  89.72215
_cell_volume       722.36284
_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 0.67341 0.21012 0.20801 1.00000
  K2 K 0.67210 0.80423 0.18757 1.00000
  K3 K 0.89812 0.73666 0.66925 1.00000
  K4 K 0.36304 0.07422 0.56168 1.00000
  K5 K 0.34070 0.56670 0.51586 1.00000
  K6 K 0.20168 0.46809 0.26443 1.00000
  K7 K 0.01011 0.36974 0.84767 1.00000
  K8 K 0.03905 0.83263 0.90365 1.00000
  Na1 Na 0.11202 0.06942 0.06867 1.00000
  Na2 Na 0.56314 0.54216 0.97303 1.00000
  Na3 Na 0.87900 0.29837 0.58908 1.00000
  Na4 Na 0.24618 0.91040 0.37634 1.00000
  Y1 Y 0.50144 0.11726 0.83477 1.00000
Get direct link