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Sr8MgH4

Alexandria ALEX

Alex-ID: agm098086945 · Space group: P1 (#1)

Basic Information

Formula
Sr8MgH4
Alex-ID
agm098086945
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
436.78
ų
Cell a
4.4355
Å
Cell b
10.3456
Å
Cell c
10.1978
Å
α angle
73.47
°
β angle
102.76
°
γ angle
90.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8MgH4
Sr
8.00 · 61.5%
Mg
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1132
eV/atom
Formation energy
-0.1907
eV/atom
Corrected total energy
-30.5492
eV
Raw total energy
-30.5492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0812
eV
DOS at Fermi level
8.1621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_840_spg8

Decomposition

SrMg2 Sr SrH2

Computed at

2025-06-15 16:04:55

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: agm098086945).

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 agm098086945
data_agm098086945
_cell_length_a     4.43547
_cell_length_b     10.34565
_cell_length_c     10.19780
_cell_angle_alpha  73.46786
_cell_angle_beta   102.76111
_cell_angle_gamma  90.46404
_cell_volume       436.77817
_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 0.81854 0.31627 0.01398 1.00000
  Sr2 Sr 0.95712 0.73774 0.23088 1.00000
  Sr3 Sr 0.61257 0.71884 0.57949 1.00000
  Sr4 Sr 0.74088 0.00745 0.78020 1.00000
  Sr5 Sr 0.04218 0.04027 0.42530 1.00000
  Sr6 Sr 0.48637 0.40920 0.31287 1.00000
  Sr7 Sr 0.15404 0.36896 0.64799 1.00000
  Sr8 Sr 0.27184 0.65820 0.93556 1.00000
  Mg1 Mg 0.34920 0.01139 0.07447 1.00000
  H1 H 0.09281 0.86491 0.00582 1.00000
  H2 H 0.34329 0.40672 0.05968 1.00000
  H3 H 0.02886 0.49558 0.39268 1.00000
  H4 H 0.60231 0.96447 0.54107 1.00000
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