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Ba4SrH2

Alexandria ALEX

Alex-ID: agm096589294 · Space group: P1 (#1)

Basic Information

Formula
Ba4SrH2
Alex-ID
agm096589294
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
302.41
ų
Cell a
4.2363
Å
Cell b
6.9123
Å
Cell c
10.8522
Å
α angle
73.26
°
β angle
95.17
°
γ angle
87.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4SrH2
Ba
4.00 · 57.1%
Sr
1.00 · 14.3%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.1862
eV/atom
Corrected total energy
-17.1634
eV
Raw total energy
-17.1634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
7.5354
Total magnetisation
0.1619
μB

Additional Information

Prototype ID

AB2C4_1013_spg10

Decomposition

Ba SrH2

Computed at

2025-04-10 19:53:01

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: agm096589294).

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 agm096589294
data_agm096589294
_cell_length_a     4.23633
_cell_length_b     6.91232
_cell_length_c     10.85222
_cell_angle_alpha  73.26375
_cell_angle_beta   95.16597
_cell_angle_gamma  87.83511
_cell_volume       302.40966
_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
  Ba1 Ba 0.85102 0.62736 0.20187 1.00000
  Ba2 Ba 0.86850 0.82302 0.81993 1.00000
  Ba3 Ba 0.07922 0.04132 0.41958 1.00000
  Ba4 Ba 0.51503 0.43409 0.58306 1.00000
  Sr1 Sr 0.34312 0.18802 0.01353 1.00000
  H1 H 0.85477 0.98053 0.01598 1.00000
  H2 H 0.98834 0.40566 0.44605 1.00000
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