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SmMgH4

Alexandria ALEX

Alex-ID: agm007364484 · Space group: P2_1/m (#11)

Basic Information

Formula
SmMgH4
Alex-ID
agm007364484
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
127.94
ų
Cell a
5.5499
Å
Cell b
3.6888
Å
Cell c
6.4571
Å
α angle
75.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMgH4
Sm
2.00 · 16.7%
Mg
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2028
eV/atom
Formation energy
-0.3181
eV/atom
Corrected total energy
-42.3719
eV
Raw total energy
-42.3719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_9_spg63

Decomposition

SmH3 MgH2 Mg

Computed at

2024-08-14 01:31:55.013854

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: agm007364484).

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 agm007364484
data_agm007364484
_cell_length_a     5.54994
_cell_length_b     3.68884
_cell_length_c     6.45712
_cell_angle_alpha  75.42562
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       127.94173
_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 0.25000 0.16330 0.69267 1.00000
  Sm2 Sm 0.75000 0.83670 0.30733 1.00000
  Mg1 Mg 0.25000 0.41475 0.18168 1.00000
  Mg2 Mg 0.75000 0.58525 0.81832 1.00000
  H1 H 0.99225 0.30011 0.39465 1.00000
  H2 H 0.49225 0.69989 0.60535 1.00000
  H3 H 0.50775 0.30011 0.39465 1.00000
  H4 H 0.00775 0.69989 0.60535 1.00000
  H5 H 0.75000 0.03550 0.92381 1.00000
  H6 H 0.25000 0.96450 0.07619 1.00000
  H7 H 0.00000 0.50000 0.00000 1.00000
  H8 H 0.50000 0.50000 0.00000 1.00000
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