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CsHoCrI6

Alexandria ALEX

Alex-ID: agm005100232 · Space group: P312 (#149)

Basic Information

Formula
CsHoCrI6
Alex-ID
agm005100232
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
446.54
ų
Cell a
7.6705
Å
Cell b
7.6703
Å
Cell c
8.7646
Å
α angle
90.00
°
β angle
89.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHoCrI6
Cs
1.00 · 11.1%
Ho
1.00 · 11.1%
Cr
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-1.0392
eV/atom
Corrected total energy
-33.7118
eV
Raw total energy
-33.7118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
6.8482
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cs3Ho2I9 HoI3 Cr CrI3

Computed at

2022-12-14 21:15:41.256248

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: agm005100232).

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 agm005100232
data_agm005100232
_cell_length_a     7.67050
_cell_length_b     7.67033
_cell_length_c     8.76460
_cell_angle_alpha  90.00194
_cell_angle_beta   89.99402
_cell_angle_gamma  59.98974
_cell_volume       446.53530
_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 0.99998 0.00000 0.99999 1.00000
  Ho1 Ho 0.33333 0.33337 0.49999 1.00000
  Cr1 Cr 0.66666 0.66670 0.49998 1.00000
  I1 I 0.98674 0.37752 0.30599 1.00000
  I2 I 0.37749 0.98676 0.69397 1.00000
  I3 I 0.63570 0.37743 0.69407 1.00000
  I4 I 0.98677 0.63569 0.69409 1.00000
  I5 I 0.37743 0.63573 0.30592 1.00000
  I6 I 0.63565 0.98685 0.30590 1.00000
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