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Cs2MgAgI5

Alexandria ALEX

Alex-ID: agm005160965 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2MgAgI5
Alex-ID
agm005160965
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
827.49
ų
Cell a
4.6903
Å
Cell b
11.7148
Å
Cell c
15.3712
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MgAgI5
Cs
4.00 · 22.2%
Mg
2.00 · 11.1%
Ag
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-1.0810
eV/atom
Corrected total energy
-47.2774
eV
Raw total energy
-47.2774
eV

Electronic Structure

Indirect band gap
2.5909
eV
Direct band gap
2.5909
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Cs2MgI4 AgI

Computed at

2023-01-16 05:23:38.456744

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: agm005160965).

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 agm005160965
data_agm005160965
_cell_length_a     4.69033
_cell_length_b     11.71476
_cell_length_c     15.37125
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.54802
_cell_volume       827.49346
_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
  Cs1 Cs 0.87298 0.74595 0.81185 1.00000
  Cs2 Cs 0.12363 0.24726 0.70163 1.00000
  Cs3 Cs 0.12702 0.25405 0.31185 1.00000
  Cs4 Cs 0.87637 0.75274 0.20163 1.00000
  Mg1 Mg 0.79024 0.58048 0.52077 1.00000
  Mg2 Mg 0.20976 0.41952 0.02077 1.00000
  Ag1 Ag 0.57218 0.14437 0.93055 1.00000
  Ag2 Ag 0.42782 0.85563 0.43055 1.00000
  I1 I 0.33343 0.66686 0.00739 1.00000
  I2 I 0.70161 0.40321 0.88539 1.00000
  I3 I 0.50379 0.00759 0.78237 1.00000
  I4 I 0.28802 0.57605 0.64810 1.00000
  I5 I 0.91684 0.83367 0.53593 1.00000
  I6 I 0.66657 0.33314 0.50739 1.00000
  I7 I 0.29839 0.59679 0.38539 1.00000
  I8 I 0.49621 0.99241 0.28237 1.00000
  I9 I 0.71198 0.42395 0.14810 1.00000
  I10 I 0.08316 0.16633 0.03593 1.00000
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