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HoI2Cl

Alexandria ALEX

Alex-ID: agm005697976 · Space group: Cmmm (#65)

Basic Information

Formula
HoI2Cl
Alex-ID
agm005697976
Elements
3
Sites
4
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
189.79
ų
Cell a
4.3239
Å
Cell b
5.2574
Å
Cell c
8.6173
Å
α angle
89.14
°
β angle
75.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoI2Cl
Ho
1.00 · 25.0%
I
2.00 · 50.0%
Cl
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-1.8145
eV/atom
Corrected total energy
-16.1906
eV
Raw total energy
-16.1906
eV

Electronic Structure

Indirect band gap
2.9545
eV
Direct band gap
2.9764
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9051_spg65

Decomposition

HoI3 HoCl3

Computed at

2023-07-11 21:57:19.256762

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: agm005697976).

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 agm005697976
data_agm005697976
_cell_length_a     4.32386
_cell_length_b     5.25736
_cell_length_c     8.61729
_cell_angle_alpha  89.13872
_cell_angle_beta   75.69661
_cell_angle_gamma  90.00127
_cell_volume       189.79377
_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
  Ho1 Ho 0.99987 0.00002 0.99997 1.00000
  I1 I 0.37438 0.99374 0.25512 1.00000
  I2 I 0.62568 0.00625 0.74486 1.00000
  Cl1 Cl 0.00007 0.50002 0.00003 1.00000
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