Navigation

HEAS Data Platform · Materials Science Database

SrBH

Alexandria ALEX

Alex-ID: agm002074792 · Space group: C2/m (#12)

Basic Information

Formula
SrBH
Alex-ID
agm002074792
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
94.31
ų
Cell a
3.2480
Å
Cell b
4.1535
Å
Cell c
7.8552
Å
α angle
76.64
°
β angle
78.44
°
γ angle
67.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrBH
Sr
2.00 · 33.3%
B
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2602
eV/atom
Formation energy
-0.2316
eV/atom
Corrected total energy
-24.6030
eV
Raw total energy
-24.6030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1080
eV
DOS at Fermi level
1.3968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_35_spg12

Decomposition

SrB6 Sr SrH2

Computed at

2021-11-09 03:06:33.256652

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: agm002074792).

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 agm002074792
data_agm002074792
_cell_length_a     3.24796
_cell_length_b     4.15354
_cell_length_c     7.85524
_cell_angle_alpha  76.64283
_cell_angle_beta   78.44309
_cell_angle_gamma  67.17940
_cell_volume       94.30654
_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 0.91133 0.90233 0.27004 1.00000
  Sr2 Sr 0.08867 0.09767 0.72996 1.00000
  B1 B 0.73518 0.52828 0.00089 1.00000
  B2 B 0.26482 0.47172 0.99911 1.00000
  H1 H 0.17648 0.24477 0.40330 1.00000
  H2 H 0.82352 0.75523 0.59670 1.00000
Get direct link