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ZnBH3Se

Alexandria ALEX

Alex-ID: agm080645232 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
ZnBH3Se
Alex-ID
agm080645232
Elements
4
Sites
24
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
295.71
ų
Cell a
6.2033
Å
Cell b
6.9863
Å
Cell c
6.8233
Å
α angle
90.01
°
β angle
89.72
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnBH3Se
Zn
4.00 · 16.7%
B
4.00 · 16.7%
H
12.00 · 50.0%
Se
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
-0.2339
eV/atom
Corrected total energy
-90.2746
eV
Raw total energy
-90.2746
eV

Electronic Structure

Indirect band gap
2.9773
eV
Direct band gap
3.1147
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1418_spg4

Decomposition

B2H5 ZnSe BH9

Computed at

2025-03-29 02:21:14.206097

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: agm080645232).

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 agm080645232
data_agm080645232
_cell_length_a     6.20334
_cell_length_b     6.98625
_cell_length_c     6.82330
_cell_angle_alpha  90.01099
_cell_angle_beta   89.72405
_cell_angle_gamma  90.00574
_cell_volume       295.70542
_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
  Zn1 Zn 0.94964 0.98555 0.05850 1.00000
  Zn2 Zn 0.42852 0.58448 0.93631 1.00000
  Zn3 Zn 0.57154 0.08440 0.56372 1.00000
  Zn4 Zn 0.05060 0.48542 0.44139 1.00000
  B1 B 0.10017 0.15654 0.79556 1.00000
  B2 B 0.57594 0.32132 0.13869 1.00000
  B3 B 0.42403 0.82121 0.36147 1.00000
  B4 B 0.89992 0.65666 0.70435 1.00000
  H1 H 0.06118 0.05076 0.66137 1.00000
  H2 H 0.65134 0.47691 0.07599 1.00000
  H3 H 0.34841 0.97658 0.42459 1.00000
  H4 H 0.93719 0.54964 0.83787 1.00000
  H5 H 0.20066 0.06876 0.92641 1.00000
  H6 H 0.79989 0.57050 0.57198 1.00000
  H7 H 0.55312 0.20563 0.00976 1.00000
  H8 H 0.44701 0.70532 0.49014 1.00000
  H9 H 0.94490 0.24600 0.85466 1.00000
  H10 H 0.58153 0.84131 0.25889 1.00000
  H11 H 0.05602 0.74600 0.64702 1.00000
  H12 H 0.41839 0.34107 0.24130 1.00000
  Se1 Se 0.32081 0.34936 0.67846 1.00000
  Se2 Se 0.82467 0.21361 0.31402 1.00000
  Se3 Se 0.17530 0.71359 0.18599 1.00000
  Se4 Se 0.67922 0.84939 0.82158 1.00000
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