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Cs3Mg2I7

Alexandria ALEX

Alex-ID: agm101439082 · Space group: P1 (#1)

Basic Information

Formula
Cs3Mg2I7
Alex-ID
agm101439082
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
680.39
ų
Cell a
7.5190
Å
Cell b
11.3802
Å
Cell c
10.7986
Å
α angle
98.29
°
β angle
101.12
°
γ angle
48.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Mg2I7
Cs
3.00 · 25.0%
Mg
2.00 · 16.7%
I
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-1.2900
eV/atom
Corrected total energy
-32.0890
eV
Raw total energy
-32.0890
eV

Electronic Structure

Indirect band gap
3.2304
eV
Direct band gap
3.2304
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.1499
μB

Additional Information

Prototype ID

A2B3C7_785_spg1

Decomposition

Cs2MgI4 MgI2

Computed at

2025-05-17 02:15:11

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: agm101439082).

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 agm101439082
data_agm101439082
_cell_length_a     7.51896
_cell_length_b     11.38017
_cell_length_c     10.79862
_cell_angle_alpha  98.28755
_cell_angle_beta   101.12029
_cell_angle_gamma  48.64517
_cell_volume       680.39074
_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 0.95069 0.10271 0.94052 1.00000
  Cs2 Cs 0.32839 0.09537 0.53776 1.00000
  Cs3 Cs 0.37460 0.56411 0.48889 1.00000
  Mg1 Mg 0.06355 0.54431 0.86496 1.00000
  Mg2 Mg 0.57669 0.63020 0.12287 1.00000
  I1 I 0.80407 0.13110 0.58487 1.00000
  I2 I 0.30671 0.23891 0.90351 1.00000
  I3 I 0.83967 0.63130 0.62381 1.00000
  I4 I 0.38810 0.59644 0.87939 1.00000
  I5 I 0.21900 0.86563 0.25414 1.00000
  I6 I 0.86648 0.35872 0.24528 1.00000
  I7 I 0.78206 0.74120 0.05400 1.00000
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