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HEAS Data Platform · Materials Science Database

B10H13I

Alexandria ALEX

Alex-ID: agm005290736 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
B10H13I
Alex-ID
agm005290736
Elements
3
Sites
96
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,072.95
ų
Cell a
7.3468
Å
Cell b
14.9669
Å
Cell c
10.9254
Å
α angle
90.00
°
β angle
116.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B10H13I
B
40.00 · 41.7%
H
52.00 · 54.2%
I
4.00 · 4.2%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.1683
eV/atom
Corrected total energy
-457.9201
eV
Raw total energy
-457.9201
eV

Electronic Structure

Indirect band gap
2.7622
eV
Direct band gap
2.7622
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB10C13_3_spg14

Decomposition

B10H13I

Computed at

2023-04-29 05:50:59.360012

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: agm005290736).

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 agm005290736
data_agm005290736
_cell_length_a     7.34676
_cell_length_b     14.96691
_cell_length_c     10.92538
_cell_angle_alpha  90.00000
_cell_angle_beta   116.73116
_cell_angle_gamma  90.00000
_cell_volume       1072.94553
_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 0.75188 0.81208 0.52457 1.00000
  B2 B 0.75188 0.68792 0.02457 1.00000
  B3 B 0.24812 0.18792 0.47543 1.00000
  B4 B 0.24812 0.31208 0.97543 1.00000
  B5 B 0.76788 0.92123 0.59234 1.00000
  B6 B 0.76788 0.57877 0.09234 1.00000
  B7 B 0.23212 0.07877 0.40766 1.00000
  B8 B 0.23212 0.42123 0.90766 1.00000
  B9 B 0.98887 0.86937 0.59771 1.00000
  B10 B 0.98887 0.63063 0.09771 1.00000
  B11 B 0.01113 0.13063 0.40229 1.00000
  B12 B 0.01113 0.36937 0.90229 1.00000
  B13 B 0.98307 0.75088 0.60106 1.00000
  B14 B 0.98307 0.74912 0.10106 1.00000
  B15 B 0.01693 0.24912 0.39894 1.00000
  B16 B 0.01693 0.25088 0.89894 1.00000
  B17 B 0.62919 0.83396 0.62642 1.00000
  B18 B 0.62919 0.66602 0.12642 1.00000
  B19 B 0.37081 0.16604 0.37358 1.00000
  B20 B 0.37081 0.33398 0.87358 1.00000
  B21 B 0.77134 0.91640 0.75108 1.00000
  B22 B 0.77134 0.58360 0.25108 1.00000
  B23 B 0.22866 0.08360 0.24892 1.00000
  B24 B 0.22866 0.41640 0.74892 1.00000
  B25 B 0.00803 0.92566 0.74320 1.00000
  B26 B 0.00803 0.57434 0.24320 1.00000
  B27 B 0.99197 0.07434 0.25680 1.00000
  B28 B 0.99197 0.42566 0.75680 1.00000
  B29 B 0.14876 0.81336 0.74905 1.00000
  B30 B 0.14876 0.68664 0.24905 1.00000
  B31 B 0.85124 0.18664 0.25095 1.00000
  B32 B 0.85124 0.31336 0.75095 1.00000
  B33 B 0.02908 0.71223 0.76061 1.00000
  B34 B 0.02908 0.78777 0.26061 1.00000
  B35 B 0.97092 0.28777 0.23939 1.00000
  B36 B 0.97092 0.21223 0.73939 1.00000
  B37 B 0.77151 0.72191 0.63236 1.00000
  B38 B 0.77151 0.77809 0.13236 1.00000
  B39 B 0.22849 0.27809 0.36764 1.00000
  B40 B 0.22849 0.22191 0.86764 1.00000
  H1 H 0.63841 0.80036 0.40600 1.00000
  H2 H 0.63841 0.69964 0.90600 1.00000
  H3 H 0.36159 0.19964 0.59400 1.00000
  H4 H 0.36159 0.30036 0.09400 1.00000
  H5 H 0.69064 0.98327 0.51893 1.00000
  H6 H 0.69064 0.51673 0.01893 1.00000
  H7 H 0.30936 0.01673 0.48107 1.00000
  H8 H 0.30936 0.48327 0.98107 1.00000
  H9 H 0.07486 0.90554 0.54114 1.00000
  H10 H 0.07486 0.59446 0.04114 1.00000
  H11 H 0.92514 0.09446 0.45886 1.00000
  H12 H 0.92514 0.40554 0.95886 1.00000
  H13 H 0.03920 0.70769 0.53237 1.00000
  H14 H 0.03920 0.79231 0.03237 1.00000
  H15 H 0.96080 0.29231 0.46763 1.00000
  H16 H 0.96080 0.20769 0.96763 1.00000
  H17 H 0.44943 0.83046 0.58625 1.00000
  H18 H 0.44943 0.66954 0.08625 1.00000
  H19 H 0.55057 0.16954 0.41375 1.00000
  H20 H 0.55057 0.33046 0.91375 1.00000
  H21 H 0.11072 0.99026 0.78958 1.00000
  H22 H 0.11072 0.50974 0.28958 1.00000
  H23 H 0.88928 0.00974 0.21042 1.00000
  H24 H 0.88928 0.49026 0.71042 1.00000
  H25 H 0.32998 0.81668 0.79901 1.00000
  H26 H 0.32998 0.68332 0.29901 1.00000
  H27 H 0.67002 0.18332 0.20099 1.00000
  H28 H 0.67002 0.31668 0.70099 1.00000
  H29 H 0.66866 0.65649 0.59323 1.00000
  H30 H 0.66866 0.84351 0.09323 1.00000
  H31 H 0.33134 0.34351 0.40677 1.00000
  H32 H 0.33134 0.15649 0.90677 1.00000
  H33 H 0.11220 0.64629 0.82027 1.00000
  H34 H 0.11220 0.85371 0.32027 1.00000
  H35 H 0.88780 0.35371 0.17973 1.00000
  H36 H 0.88780 0.14629 0.67973 1.00000
  H37 H 0.70630 0.83341 0.76177 1.00000
  H38 H 0.70630 0.66659 0.26177 1.00000
  H39 H 0.29370 0.16659 0.23823 1.00000
  H40 H 0.29370 0.33341 0.73823 1.00000
  H41 H 0.96521 0.89698 0.84225 1.00000
  H42 H 0.96521 0.60302 0.34225 1.00000
  H43 H 0.03479 0.10302 0.15775 1.00000
  H44 H 0.03479 0.39698 0.65775 1.00000
  H45 H 0.11062 0.78047 0.84803 1.00000
  H46 H 0.11062 0.71953 0.34803 1.00000
  H47 H 0.88938 0.21953 0.15197 1.00000
  H48 H 0.88938 0.28047 0.65197 1.00000
  H49 H 0.85155 0.71707 0.76787 1.00000
  H50 H 0.85155 0.78293 0.26787 1.00000
  H51 H 0.14845 0.28293 0.23213 1.00000
  H52 H 0.14845 0.21707 0.73213 1.00000
  I1 I 0.65040 0.00824 0.84741 1.00000
  I2 I 0.65040 0.49176 0.34741 1.00000
  I3 I 0.34960 0.99176 0.15259 1.00000
  I4 I 0.34960 0.50824 0.65259 1.00000
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