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Sr2AlHPb

Alexandria ALEX

Alex-ID: agm007487579 · Space group: P2_1/m (#11)

Basic Information

Formula
Sr2AlHPb
Alex-ID
agm007487579
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
277.39
ų
Cell a
4.5298
Å
Cell b
6.5723
Å
Cell c
9.6263
Å
α angle
75.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2AlHPb
Sr
4.00 · 40.0%
Al
2.00 · 20.0%
H
2.00 · 20.0%
Pb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-0.4237
eV/atom
Corrected total energy
-32.3822
eV
Raw total energy
-32.3822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3061
eV
DOS at Fermi level
1.7517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_124_spg11

Decomposition

Sr5HPb3 Sr2H2Pb SrAl4 SrPb

Computed at

2024-03-16 07:12:11.844352

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: agm007487579).

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 agm007487579
data_agm007487579
_cell_length_a     4.52983
_cell_length_b     6.57225
_cell_length_c     9.62627
_cell_angle_alpha  75.44737
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.39128
_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 0.75000 0.28909 0.93344 1.00000
  Sr2 Sr 0.75000 0.77963 0.43005 1.00000
  Sr3 Sr 0.25000 0.71091 0.06656 1.00000
  Sr4 Sr 0.25000 0.22037 0.56995 1.00000
  Al1 Al 0.25000 0.61640 0.72931 1.00000
  Al2 Al 0.75000 0.38360 0.27069 1.00000
  H1 H 0.25000 0.62741 0.54232 1.00000
  H2 H 0.75000 0.37259 0.45768 1.00000
  Pb1 Pb 0.25000 0.13869 0.22448 1.00000
  Pb2 Pb 0.75000 0.86131 0.77552 1.00000
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