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SmMg(H3Pt)2

Alexandria ALEX

Alex-ID: agm004945926 · Space group: R-3m (#166)

Basic Information

Formula
SmMg(H3Pt)2
Alex-ID
agm004945926
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
98.35
ų
Cell a
4.5555
Å
Cell b
4.5555
Å
Cell c
6.0716
Å
α angle
67.97
°
β angle
67.97
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMg(H3Pt)2
Sm
1.00 · 10.0%
Mg
1.00 · 10.0%
H
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.5130
eV/atom
Corrected total energy
-43.0628
eV
Raw total energy
-43.0628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_505_spg166

Decomposition

MgH6Pt SmH3Pt MgPt

Computed at

2022-07-23 13:04:36.053756

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: agm004945926).

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 agm004945926
data_agm004945926
_cell_length_a     4.55553
_cell_length_b     4.55553
_cell_length_c     6.07161
_cell_angle_alpha  67.96639
_cell_angle_beta   67.96639
_cell_angle_gamma  60.00000
_cell_volume       98.35226
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  H1 H 0.07455 0.55602 0.81313 1.00000
  H2 H 0.55630 0.07455 0.81313 1.00000
  H3 H 0.44398 0.44370 0.18687 1.00000
  H4 H 0.92545 0.44398 0.18687 1.00000
  H5 H 0.44370 0.92545 0.18687 1.00000
  H6 H 0.55602 0.55630 0.81313 1.00000
  Pt1 Pt 0.78838 0.78838 0.63486 1.00000
  Pt2 Pt 0.21162 0.21162 0.36514 1.00000
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