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Ho4B2I5

Alexandria ALEX

Alex-ID: agm005662702 · Space group: Immm (#71)

Basic Information

Formula
Ho4B2I5
Alex-ID
agm005662702
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
371.16
ų
Cell a
3.9804
Å
Cell b
8.4934
Å
Cell c
11.9384
Å
α angle
110.84
°
β angle
99.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4B2I5
Ho
4.00 · 36.4%
B
2.00 · 18.2%
I
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1176
eV/atom
Formation energy
-0.9243
eV/atom
Corrected total energy
-49.5871
eV
Raw total energy
-49.5871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_23_spg71

Decomposition

Ho10B2I15 HoB2

Computed at

2023-06-21 10:22:20.110777

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: agm005662702).

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 agm005662702
data_agm005662702
_cell_length_a     3.98036
_cell_length_b     8.49344
_cell_length_c     11.93844
_cell_angle_alpha  110.83745
_cell_angle_beta   99.59620
_cell_angle_gamma  90.00000
_cell_volume       371.15521
_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 1.00000 0.31292 1.00000 1.00000
  Ho2 Ho 0.64031 0.64031 0.28063 1.00000
  Ho3 Ho 0.00000 0.68708 0.00000 1.00000
  Ho4 Ho 0.35969 0.35969 0.71937 1.00000
  B1 B 0.46413 0.46413 0.92826 1.00000
  B2 B 0.53587 0.53587 0.07174 1.00000
  I1 I 0.84556 0.08049 0.69113 1.00000
  I2 I 0.84556 0.61064 0.69113 1.00000
  I3 I 0.15444 0.38936 0.30887 1.00000
  I4 I 0.15444 0.91951 0.30887 1.00000
  I5 I 0.50000 0.00000 0.00000 1.00000
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