BHI2
Alexandria ALEXAlex-ID: agm085388917 · Space group: P1 (#1)
Basic Information
Formula
BHI2
Alex-ID
agm085388917
Elements
3
Sites
48
Space group
P1 (#1)
Crystal system
triclinic
Volume
3,578.62
ų
Cell a
15.2399
Å
Cell b
15.3703
Å
Cell c
15.2776
Å
α angle
90.15
°
β angle
90.08
°
γ angle
89.95
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BHI2
B
12.00 · 25.0%
H
12.00 · 25.0%
I
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0793
eV/atom
Formation energy
-0.0100
eV/atom
Corrected total energy
-156.6891
eV
Raw total energy
-156.6891
eV
Electronic Structure
Indirect band gap
3.0069
eV
Direct band gap
3.0406
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2_13989_spg1
Decomposition
B10H13I I BI3
Computed at
2025-03-22 07:39:04
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: agm085388917).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm085388917
data_agm085388917
_cell_length_a 15.23993
_cell_length_b 15.37027
_cell_length_c 15.27756
_cell_angle_alpha 90.15268
_cell_angle_beta 90.08051
_cell_angle_gamma 89.94578
_cell_volume 3578.62484
_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
B1 B 0.00239 0.50204 0.71923 1.00000
B2 B 0.00005 0.50291 0.27923 1.00000
B3 B 0.49927 0.71822 0.00011 1.00000
B4 B 0.50060 0.27761 0.00222 1.00000
B5 B 0.71990 0.99862 0.50255 1.00000
B6 B 0.28080 0.00343 0.49770 1.00000
B7 B 0.99990 0.71515 0.49911 1.00000
B8 B 0.99919 0.27890 0.50040 1.00000
B9 B 0.49418 0.00175 0.71898 1.00000
B10 B 0.50389 0.00438 0.28198 1.00000
B11 B 0.28495 0.49974 0.00022 1.00000
B12 B 0.71511 0.50101 0.99815 1.00000
H1 H 0.00568 0.50309 0.64125 1.00000
H2 H 0.00121 0.50539 0.35725 1.00000
H3 H 0.49954 0.64071 0.99610 1.00000
H4 H 0.50095 0.35521 0.00222 1.00000
H5 H 0.64165 0.99827 0.50291 1.00000
H6 H 0.35826 0.01425 0.49951 1.00000
H7 H 0.00149 0.63757 0.49811 1.00000
H8 H 0.99788 0.35649 0.50125 1.00000
H9 H 0.49283 0.00398 0.64096 1.00000
H10 H 0.50291 0.00877 0.35993 1.00000
H11 H 0.36320 0.50066 0.00033 1.00000
H12 H 0.63688 0.50146 0.00008 1.00000
I1 I 0.60574 0.06752 0.21325 1.00000
I2 I 0.59566 0.93138 0.78141 1.00000
I3 I 0.39527 0.06847 0.78918 1.00000
I4 I 0.40341 0.93376 0.21809 1.00000
I5 I 0.06845 0.21327 0.60048 1.00000
I6 I 0.93065 0.77872 0.60060 1.00000
I7 I 0.06659 0.78338 0.39940 1.00000
I8 I 0.93214 0.21269 0.39900 1.00000
I9 I 0.21731 0.59839 0.06936 1.00000
I10 I 0.78018 0.59954 0.92708 1.00000
I11 I 0.78292 0.40179 0.06590 1.00000
I12 I 0.21981 0.39960 0.93090 1.00000
I13 I 0.39971 0.21236 0.07042 1.00000
I14 I 0.39860 0.78724 0.93498 1.00000
I15 I 0.59964 0.78096 0.07206 1.00000
I16 I 0.60095 0.21097 0.93399 1.00000
I17 I 0.93200 0.60171 0.21094 1.00000
I18 I 0.06821 0.60057 0.79027 1.00000
I19 I 0.93101 0.40155 0.78083 1.00000
I20 I 0.06605 0.40005 0.21499 1.00000
I21 I 0.78679 0.06694 0.60264 1.00000
I22 I 0.22270 0.92637 0.59628 1.00000
I23 I 0.20732 0.06230 0.39642 1.00000
I24 I 0.78618 0.93088 0.40176 1.00000
