Sr(BH)12
Alexandria ALEXAlex-ID: agm005252363 · Space group: P31c (#159)
Basic Information
Formula
Sr(BH)12
Alex-ID
agm005252363
Elements
3
Sites
50
Space group
P31c (#159)
Crystal system
trigonal
Volume
492.67
ų
Cell a
7.0448
Å
Cell b
7.0448
Å
Cell c
11.4628
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr(BH)12
Sr
2.00 · 4.0%
B
24.00 · 48.0%
H
24.00 · 48.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4254
eV/atom
Corrected total energy
-262.6590
eV
Raw total energy
-262.6590
eV
Electronic Structure
Indirect band gap
5.9919
eV
Direct band gap
6.0108
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB12C12_1_spg159
Decomposition
Sr(BH)12
Computed at
2023-05-30 02:39:56.963370
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: agm005252363).
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 agm005252363
data_agm005252363
_cell_length_a 7.04480
_cell_length_b 7.04480
_cell_length_c 11.46279
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 492.67285
_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
Sr1 Sr 0.66667 0.33333 0.25095 1.00000
Sr2 Sr 0.33333 0.66667 0.75095 1.00000
B1 B 0.92793 0.40026 0.59500 1.00000
B2 B 0.47233 0.07207 0.59500 1.00000
B3 B 0.59974 0.52767 0.59500 1.00000
B4 B 0.52767 0.59974 0.09500 1.00000
B5 B 0.40026 0.92793 0.09500 1.00000
B6 B 0.07207 0.47233 0.09500 1.00000
B7 B 0.50416 0.29109 0.50626 1.00000
B8 B 0.78693 0.49584 0.50626 1.00000
B9 B 0.70891 0.21307 0.50626 1.00000
B10 B 0.21307 0.70891 0.00626 1.00000
B11 B 0.29109 0.50416 0.00626 1.00000
B12 B 0.49584 0.78693 0.00626 1.00000
B13 B 0.82808 0.37326 0.73964 1.00000
B14 B 0.54518 0.17192 0.73964 1.00000
B15 B 0.62674 0.45482 0.73964 1.00000
B16 B 0.45482 0.62674 0.23964 1.00000
B17 B 0.37326 0.82808 0.23964 1.00000
B18 B 0.17192 0.54518 0.23964 1.00000
B19 B 0.40387 0.26679 0.65118 1.00000
B20 B 0.86292 0.59613 0.65118 1.00000
B21 B 0.73321 0.13708 0.65118 1.00000
B22 B 0.13708 0.73321 0.15118 1.00000
B23 B 0.26679 0.40387 0.15118 1.00000
B24 B 0.59613 0.86292 0.15118 1.00000
H1 H 0.11333 0.44785 0.57152 1.00000
H2 H 0.33451 0.88667 0.57152 1.00000
H3 H 0.55215 0.66549 0.57152 1.00000
H4 H 0.66549 0.55215 0.07152 1.00000
H5 H 0.44785 0.11333 0.07152 1.00000
H6 H 0.88667 0.33451 0.07152 1.00000
H7 H 0.38680 0.25954 0.42321 1.00000
H8 H 0.87274 0.61320 0.42321 1.00000
H9 H 0.74046 0.12726 0.42321 1.00000
H10 H 0.12726 0.74046 0.92321 1.00000
H11 H 0.25954 0.38680 0.92321 1.00000
H12 H 0.61320 0.87274 0.92321 1.00000
H13 H 0.93892 0.39673 0.82431 1.00000
H14 H 0.45782 0.06108 0.82431 1.00000
H15 H 0.60327 0.54218 0.82431 1.00000
H16 H 0.54218 0.60327 0.32431 1.00000
H17 H 0.39673 0.93892 0.32431 1.00000
H18 H 0.06108 0.45782 0.32431 1.00000
H19 H 0.21847 0.21977 0.67247 1.00000
H20 H 0.00130 0.78153 0.67247 1.00000
H21 H 0.78023 0.99870 0.67247 1.00000
H22 H 0.99870 0.78023 0.17247 1.00000
H23 H 0.21977 0.21847 0.17247 1.00000
H24 H 0.78153 0.00130 0.17247 1.00000
