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K3Mg7Ag2

Alexandria ALEX

Alex-ID: agm024571602 · Space group: R-3m (#166)

Basic Information

Formula
K3Mg7Ag2
Alex-ID
agm024571602
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
356.86
ų
Cell a
10.4444
Å
Cell b
10.4444
Å
Cell c
10.4444
Å
α angle
36.27
°
β angle
36.27
°
γ angle
36.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Mg7Ag2
K
3.00 · 25.0%
Mg
7.00 · 58.3%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
0.0296
eV/atom
Corrected total energy
-19.8157
eV
Raw total energy
-19.8157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Mg2Ag K Mg

Computed at

2025-05-17 01:05:29

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: agm024571602).

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 agm024571602
data_agm024571602
_cell_length_a     10.44441
_cell_length_b     10.44441
_cell_length_c     10.44441
_cell_angle_alpha  36.27217
_cell_angle_beta   36.27217
_cell_angle_gamma  36.27217
_cell_volume       356.85614
_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 0.14588 0.14588 0.14588 1.00000
  K3 K 0.85412 0.85412 0.85412 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.08188 0.57010 0.57010 1.00000
  Mg3 Mg 0.57010 0.57010 0.08188 1.00000
  Mg4 Mg 0.57010 0.08188 0.57010 1.00000
  Mg5 Mg 0.91812 0.42990 0.42990 1.00000
  Mg6 Mg 0.42990 0.91812 0.42990 1.00000
  Mg7 Mg 0.42990 0.42990 0.91812 1.00000
  Ag1 Ag 0.33130 0.33130 0.33130 1.00000
  Ag2 Ag 0.66870 0.66870 0.66870 1.00000
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