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K2MgAgI5

Alexandria ALEX

Alex-ID: agm005160966 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2MgAgI5
Alex-ID
agm005160966
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
709.45
ų
Cell a
4.5547
Å
Cell b
10.7431
Å
Cell c
14.8361
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MgAgI5
K
4.00 · 22.2%
Mg
2.00 · 11.1%
Ag
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-1.0415
eV/atom
Corrected total energy
-47.5495
eV
Raw total energy
-47.5495
eV

Electronic Structure

Indirect band gap
2.4483
eV
Direct band gap
2.4483
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

KI MgI2 AgI

Computed at

2023-01-16 05:50:31.479226

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: agm005160966).

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 agm005160966
data_agm005160966
_cell_length_a     4.55465
_cell_length_b     10.74309
_cell_length_c     14.83610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.23845
_cell_volume       709.44803
_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 0.87226 0.74452 0.81643 1.00000
  K2 K 0.11377 0.22753 0.68922 1.00000
  K3 K 0.12774 0.25548 0.31643 1.00000
  K4 K 0.88623 0.77247 0.18922 1.00000
  Mg1 Mg 0.78772 0.57544 0.52342 1.00000
  Mg2 Mg 0.21228 0.42456 0.02342 1.00000
  Ag1 Ag 0.56166 0.12331 0.93099 1.00000
  Ag2 Ag 0.43834 0.87669 0.43099 1.00000
  I1 I 0.34892 0.69785 0.00767 1.00000
  I2 I 0.70355 0.40711 0.88502 1.00000
  I3 I 0.49784 0.99569 0.76911 1.00000
  I4 I 0.28325 0.56650 0.65882 1.00000
  I5 I 0.92665 0.85330 0.54329 1.00000
  I6 I 0.65108 0.30215 0.50767 1.00000
  I7 I 0.29645 0.59289 0.38502 1.00000
  I8 I 0.50216 0.00431 0.26911 1.00000
  I9 I 0.71675 0.43350 0.15882 1.00000
  I10 I 0.07335 0.14670 0.04329 1.00000
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