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B10H14Se

Alexandria ALEX

Alex-ID: agm006373374 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
B10H14Se
Alex-ID
agm006373374
Elements
3
Sites
100
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
1,044.42
ų
Cell a
7.1726
Å
Cell b
12.0462
Å
Cell c
12.0879
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B10H14Se
B
40.00 · 40.0%
H
56.00 · 56.0%
Se
4.00 · 4.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.1726
eV/atom
Corrected total energy
-479.7502
eV
Raw total energy
-479.7501
eV

Electronic Structure

Indirect band gap
2.2617
eV
Direct band gap
2.2617
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB10C14_2_spg19

Decomposition

BHSe B5H7 BH3Se

Computed at

2024-08-26 07:00:05.327352

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: agm006373374).

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 agm006373374
data_agm006373374
_cell_length_a     7.17259
_cell_length_b     12.04616
_cell_length_c     12.08794
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1044.42396
_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 0.72994 0.04261 0.56941 1.00000
  B2 B 0.77006 0.95739 0.06941 1.00000
  B3 B 0.22994 0.45739 0.43059 1.00000
  B4 B 0.27006 0.54261 0.93059 1.00000
  B5 B 0.58585 0.92350 0.57718 1.00000
  B6 B 0.91415 0.07650 0.07718 1.00000
  B7 B 0.08585 0.57650 0.42282 1.00000
  B8 B 0.41415 0.42350 0.92282 1.00000
  B9 B 0.82114 0.91131 0.53118 1.00000
  B10 B 0.67886 0.08869 0.03118 1.00000
  B11 B 0.32114 0.58869 0.46882 1.00000
  B12 B 0.17886 0.41131 0.96882 1.00000
  B13 B 0.97128 0.01577 0.58551 1.00000
  B14 B 0.52872 0.98423 0.08551 1.00000
  B15 B 0.47128 0.48423 0.41449 1.00000
  B16 B 0.02872 0.51577 0.91449 1.00000
  B17 B 0.59046 0.02341 0.68770 1.00000
  B18 B 0.90954 0.97659 0.18770 1.00000
  B19 B 0.09046 0.47659 0.31230 1.00000
  B20 B 0.40954 0.52341 0.81230 1.00000
  B21 B 0.56526 0.87861 0.71231 1.00000
  B22 B 0.93474 0.12139 0.21231 1.00000
  B23 B 0.06526 0.62139 0.28769 1.00000
  B24 B 0.43474 0.37861 0.78769 1.00000
  B25 B 0.73388 0.81394 0.62512 1.00000
  B26 B 0.76612 0.18606 0.12512 1.00000
  B27 B 0.23388 0.68606 0.37488 1.00000
  B28 B 0.26612 0.31394 0.87488 1.00000
  B29 B 0.98674 0.87476 0.63079 1.00000
  B30 B 0.51326 0.12524 0.13079 1.00000
  B31 B 0.48674 0.62524 0.36921 1.00000
  B32 B 0.01326 0.37476 0.86921 1.00000
  B33 B 0.02248 0.98862 0.72234 1.00000
  B34 B 0.47752 0.01138 0.22234 1.00000
  B35 B 0.52248 0.51138 0.27766 1.00000
  B36 B 0.97752 0.48862 0.77766 1.00000
  B37 B 0.83938 0.08353 0.69255 1.00000
  B38 B 0.66062 0.91647 0.19255 1.00000
  B39 B 0.33938 0.41647 0.30745 1.00000
  B40 B 0.16062 0.58353 0.80745 1.00000
  H1 H 0.45987 0.91208 0.51375 1.00000
  H2 H 0.04013 0.08792 0.01375 1.00000
  H3 H 0.95987 0.58792 0.48625 1.00000
  H4 H 0.54013 0.41208 0.98625 1.00000
  H5 H 0.84990 0.87695 0.44003 1.00000
  H6 H 0.65010 0.12305 0.94003 1.00000
  H7 H 0.34990 0.62305 0.55997 1.00000
  H8 H 0.15010 0.37695 0.05997 1.00000
  H9 H 0.08238 0.06056 0.52717 1.00000
  H10 H 0.41762 0.93944 0.02717 1.00000
  H11 H 0.58238 0.43944 0.47283 1.00000
  H12 H 0.91762 0.56056 0.97283 1.00000
  H13 H 0.46794 0.08554 0.71218 1.00000
  H14 H 0.03206 0.91446 0.21218 1.00000
  H15 H 0.96794 0.41446 0.28782 1.00000
  H16 H 0.53206 0.58554 0.78782 1.00000
  H17 H 0.43871 0.83327 0.75718 1.00000
  H18 H 0.06129 0.16673 0.25718 1.00000
  H19 H 0.93871 0.66673 0.24282 1.00000
  H20 H 0.56129 0.33327 0.74282 1.00000
  H21 H 0.71813 0.71781 0.60391 1.00000
  H22 H 0.78187 0.28219 0.10391 1.00000
  H23 H 0.21813 0.78219 0.39609 1.00000
  H24 H 0.28187 0.21781 0.89609 1.00000
  H25 H 0.11228 0.81274 0.61260 1.00000
  H26 H 0.38772 0.18726 0.11260 1.00000
  H27 H 0.61228 0.68726 0.38740 1.00000
  H28 H 0.88772 0.31274 0.88740 1.00000
  H29 H 0.15995 0.00746 0.77412 1.00000
  H30 H 0.34005 0.99254 0.27412 1.00000
  H31 H 0.65995 0.49254 0.22588 1.00000
  H32 H 0.84005 0.50746 0.72588 1.00000
  H33 H 0.85319 0.17821 0.72001 1.00000
  H34 H 0.64681 0.82179 0.22001 1.00000
  H35 H 0.35319 0.32179 0.27999 1.00000
  H36 H 0.14681 0.67821 0.77999 1.00000
  H37 H 0.61934 0.96204 0.77790 1.00000
  H38 H 0.88066 0.03796 0.27790 1.00000
  H39 H 0.11934 0.53796 0.22210 1.00000
  H40 H 0.38066 0.46204 0.72210 1.00000
  H41 H 0.72009 0.82004 0.73460 1.00000
  H42 H 0.77991 0.17996 0.23460 1.00000
  H43 H 0.22009 0.67996 0.26540 1.00000
  H44 H 0.27991 0.32004 0.76540 1.00000
  H45 H 0.97720 0.88202 0.74036 1.00000
  H46 H 0.52280 0.11798 0.24036 1.00000
  H47 H 0.47720 0.61798 0.25964 1.00000
  H48 H 0.02280 0.38202 0.75964 1.00000
  H49 H 0.87855 0.02504 0.78294 1.00000
  H50 H 0.62145 0.97496 0.28294 1.00000
  H51 H 0.37855 0.47496 0.21706 1.00000
  H52 H 0.12145 0.52504 0.71706 1.00000
  H53 H 0.81674 0.23035 0.47466 1.00000
  H54 H 0.68326 0.76965 0.97466 1.00000
  H55 H 0.31674 0.26965 0.52534 1.00000
  H56 H 0.18326 0.73035 0.02534 1.00000
  Se1 Se 0.64202 0.16352 0.46745 1.00000
  Se2 Se 0.85798 0.83648 0.96745 1.00000
  Se3 Se 0.14202 0.33648 0.53255 1.00000
  Se4 Se 0.35798 0.66352 0.03255 1.00000
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