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K14NaAg

Alexandria ALEX

Alex-ID: agm005770057 · Space group: Amm2 (#38)

Basic Information

Formula
K14NaAg
Alex-ID
agm005770057
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
1,040.68
ų
Cell a
9.1074
Å
Cell b
9.1074
Å
Cell c
12.9684
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K14NaAg
K
14.00 · 87.5%
Na
1.00 · 6.3%
Ag
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
0.0288
eV/atom
Corrected total energy
-19.1398
eV
Raw total energy
-19.1398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
10.5521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_31_spg38

Decomposition

KNa2 NaAg2 K

Computed at

2023-07-19 00:14:22.543189

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: agm005770057).

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 agm005770057
data_agm005770057
_cell_length_a     9.10739
_cell_length_b     9.10739
_cell_length_c     12.96839
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.65027
_cell_volume       1040.68401
_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 0.10367 0.89633 1.00000 1.00000
  K2 K 0.57153 0.42847 1.00000 1.00000
  K3 K 0.15769 0.40348 0.50000 1.00000
  K4 K 0.04755 0.37393 1.00000 1.00000
  K5 K 0.59652 0.84231 0.50000 1.00000
  K6 K 0.62607 0.95245 1.00000 1.00000
  K7 K 0.43922 0.17491 0.68982 1.00000
  K8 K 0.43922 0.17491 0.31018 1.00000
  K9 K 0.82509 0.56078 0.68982 1.00000
  K10 K 0.82509 0.56078 0.31018 1.00000
  K11 K 0.33235 0.66765 0.76883 1.00000
  K12 K 0.33235 0.66765 0.23117 1.00000
  K13 K 0.91197 0.08803 0.71418 1.00000
  K14 K 0.91197 0.08803 0.28582 1.00000
  Na1 Na 0.12936 0.87064 0.50000 1.00000
  Ag1 Ag 0.75036 0.24964 0.50000 1.00000
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