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CsEr2I7

Alexandria ALEX

Alex-ID: agm003513232 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
CsEr2I7
Alex-ID
agm003513232
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
460.75
ų
Cell a
6.0148
Å
Cell b
9.2629
Å
Cell c
9.2629
Å
α angle
116.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsEr2I7
Cs
1.00 · 10.0%
Er
2.00 · 20.0%
I
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-1.3411
eV/atom
Corrected total energy
-34.2437
eV
Raw total energy
-34.2437
eV

Electronic Structure

Indirect band gap
2.1044
eV
Direct band gap
2.1108
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_257_spg65

Decomposition

Cs3Er2I9 ErI3

Computed at

2022-03-12 21:11:49.715149

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: agm003513232).

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 agm003513232
data_agm003513232
_cell_length_a     6.01479
_cell_length_b     9.26290
_cell_length_c     9.26291
_cell_angle_alpha  116.77426
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       460.74854
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.69797 0.30203 1.00000
  Er2 Er 0.50000 0.30203 0.69797 1.00000
  I1 I 0.00000 0.70091 0.29909 1.00000
  I2 I 0.00000 0.29909 0.70091 1.00000
  I3 I 0.50000 0.04761 0.32922 1.00000
  I4 I 0.50000 0.95239 0.67078 1.00000
  I5 I 0.50000 0.32922 0.04761 1.00000
  I6 I 0.50000 0.67078 0.95239 1.00000
  I7 I 0.50000 0.50000 0.50000 1.00000
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