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CsErCrI6

Alexandria ALEX

Alex-ID: agm005100229 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsErCrI6
Alex-ID
agm005100229
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
445.99
ų
Cell a
7.6546
Å
Cell b
7.6559
Å
Cell c
8.7899
Å
α angle
90.02
°
β angle
90.00
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsErCrI6
Cs
1.00 · 11.1%
Er
1.00 · 11.1%
Cr
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-1.0367
eV/atom
Corrected total energy
-33.6741
eV
Raw total energy
-33.6741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
6.8836
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cs3Er2I9 ErI3 Cr CrI3

Computed at

2022-12-14 21:29:19.329938

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: agm005100229).

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 agm005100229
data_agm005100229
_cell_length_a     7.65460
_cell_length_b     7.65586
_cell_length_c     8.78988
_cell_angle_alpha  90.02322
_cell_angle_beta   89.99659
_cell_angle_gamma  59.97511
_cell_volume       445.98605
_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 0.00005 0.00001 0.99999 1.00000
  Er1 Er 0.33339 0.33340 0.49995 1.00000
  Cr1 Cr 0.66652 0.66678 0.49996 1.00000
  I1 I 0.98780 0.37661 0.30697 1.00000
  I2 I 0.37654 0.98782 0.69305 1.00000
  I3 I 0.63559 0.37647 0.69323 1.00000
  I4 I 0.98783 0.63557 0.69325 1.00000
  I5 I 0.37647 0.63555 0.30681 1.00000
  I6 I 0.63557 0.98785 0.30669 1.00000
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