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Sr4GaHI2

Alexandria ALEX

Alex-ID: agm007453864 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Sr4GaHI2
Alex-ID
agm007453864
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
282.18
ų
Cell a
4.4858
Å
Cell b
7.5817
Å
Cell c
8.7063
Å
α angle
72.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4GaHI2
Sr
4.00 · 50.0%
Ga
1.00 · 12.5%
H
1.00 · 12.5%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
-0.7549
eV/atom
Corrected total energy
-22.1664
eV
Raw total energy
-22.1664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0666
eV
DOS at Fermi level
3.6443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Sr2GaI Sr SrHI

Computed at

2024-03-16 08:56:18.537686

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: agm007453864).

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 agm007453864
data_agm007453864
_cell_length_a     4.48577
_cell_length_b     7.58170
_cell_length_c     8.70630
_cell_angle_alpha  72.35969
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.17629
_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 0.50000 0.74471 0.29507 1.00000
  Sr2 Sr 0.50000 0.25529 0.70493 1.00000
  Sr3 Sr 0.00000 0.76852 0.69624 1.00000
  Sr4 Sr 0.00000 0.23148 0.30376 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
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