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SmMg(H4Pd)2

Alexandria ALEX

Alex-ID: agm007445337 · Space group: P-1 (#2)

Basic Information

Formula
SmMg(H4Pd)2
Alex-ID
agm007445337
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
111.41
ų
Cell a
4.6547
Å
Cell b
3.7560
Å
Cell c
7.6385
Å
α angle
69.95
°
β angle
68.90
°
γ angle
66.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMg(H4Pd)2
Sm
1.00 · 8.3%
Mg
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1040
eV/atom
Formation energy
-0.3120
eV/atom
Corrected total energy
-46.3659
eV
Raw total energy
-46.3659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

MgH6 SmH4Pd Mg(HPd)2

Computed at

2025-05-27 08:03:57

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: agm007445337).

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 agm007445337
data_agm007445337
_cell_length_a     4.65474
_cell_length_b     3.75602
_cell_length_c     7.63853
_cell_angle_alpha  69.94535
_cell_angle_beta   68.90345
_cell_angle_gamma  66.92280
_cell_volume       111.41129
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.61560 0.65922 0.03843 1.00000
  H2 H 0.05062 0.63573 0.76973 1.00000
  H3 H 0.85949 0.35418 0.67020 1.00000
  H4 H 0.38440 0.34078 0.96157 1.00000
  H5 H 0.14051 0.64582 0.32980 1.00000
  H6 H 0.94938 0.36427 0.23027 1.00000
  H7 H 0.54492 0.01938 0.30036 1.00000
  H8 H 0.45508 0.98062 0.69964 1.00000
  Pd1 Pd 0.45887 0.47401 0.70916 1.00000
  Pd2 Pd 0.54113 0.52599 0.29084 1.00000
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