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K2BaAgI5

Alexandria ALEX

Alex-ID: agm005160984 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2BaAgI5
Alex-ID
agm005160984
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
802.14
ų
Cell a
4.9053
Å
Cell b
11.0016
Å
Cell c
15.2475
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BaAgI5
K
4.00 · 22.2%
Ba
2.00 · 11.1%
Ag
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-1.2957
eV/atom
Corrected total energy
-52.7805
eV
Raw total energy
-52.7805
eV

Electronic Structure

Indirect band gap
2.6446
eV
Direct band gap
2.6446
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

KI BaI2 AgI

Computed at

2023-01-07 23:22:29.560553

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: agm005160984).

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 agm005160984
data_agm005160984
_cell_length_a     4.90528
_cell_length_b     11.00163
_cell_length_c     15.24751
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.88143
_cell_volume       802.14009
_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 0.89144 0.78288 0.84608 1.00000
  K2 K 0.10762 0.21525 0.68240 1.00000
  K3 K 0.10856 0.21712 0.34608 1.00000
  K4 K 0.89238 0.78475 0.18240 1.00000
  Ba1 Ba 0.80590 0.61179 0.53022 1.00000
  Ba2 Ba 0.19410 0.38821 0.03022 1.00000
  Ag1 Ag 0.55642 0.11284 0.92151 1.00000
  Ag2 Ag 0.44358 0.88716 0.42151 1.00000
  I1 I 0.35374 0.70748 0.01446 1.00000
  I2 I 0.68868 0.37737 0.86850 1.00000
  I3 I 0.49623 0.99245 0.75685 1.00000
  I4 I 0.29683 0.59366 0.68844 1.00000
  I5 I 0.96759 0.93519 0.51551 1.00000
  I6 I 0.64626 0.29252 0.51446 1.00000
  I7 I 0.31132 0.62263 0.36850 1.00000
  I8 I 0.50377 0.00755 0.25685 1.00000
  I9 I 0.70317 0.40634 0.18844 1.00000
  I10 I 0.03241 0.06481 0.01551 1.00000
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