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SmMgH5

Alexandria ALEX

Alex-ID: agm007354682 · Space group: C2/c (#15)

Basic Information

Formula
SmMgH5
Alex-ID
agm007354682
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
133.94
ų
Cell a
7.2330
Å
Cell b
7.2330
Å
Cell c
4.8124
Å
α angle
89.03
°
β angle
89.03
°
γ angle
147.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMgH5
Sm
2.00 · 14.3%
Mg
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
-0.4379
eV/atom
Corrected total energy
-51.1643
eV
Raw total energy
-51.1643
eV

Electronic Structure

Indirect band gap
1.9397
eV
Direct band gap
2.4010
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_31_spg15

Decomposition

SmH3 MgH2

Computed at

2024-02-08 19:06:39

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: agm007354682).

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 agm007354682
data_agm007354682
_cell_length_a     7.23295
_cell_length_b     7.23295
_cell_length_c     4.81236
_cell_angle_alpha  89.02887
_cell_angle_beta   89.02887
_cell_angle_gamma  147.79158
_cell_volume       133.93828
_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
  Sm1 Sm 0.33041 0.66959 0.75000 1.00000
  Sm2 Sm 0.66959 0.33041 0.25000 1.00000
  Mg1 Mg 0.06857 0.93143 0.75000 1.00000
  Mg2 Mg 0.93143 0.06857 0.25000 1.00000
  H1 H 0.71863 0.79871 0.60389 1.00000
  H2 H 0.17890 0.79509 0.49148 1.00000
  H3 H 0.36568 0.63432 0.25000 1.00000
  H4 H 0.20491 0.82110 0.00852 1.00000
  H5 H 0.79871 0.71863 0.10389 1.00000
  H6 H 0.20129 0.28137 0.89611 1.00000
  H7 H 0.79509 0.17890 0.99148 1.00000
  H8 H 0.63432 0.36568 0.75000 1.00000
  H9 H 0.82110 0.20491 0.50852 1.00000
  H10 H 0.28137 0.20129 0.39611 1.00000
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