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SmH11Pt5

Alexandria ALEX

Alex-ID: agm006570992 · Space group: P1 (#1)

Basic Information

Formula
SmH11Pt5
Alex-ID
agm006570992
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
166.61
ų
Cell a
5.3902
Å
Cell b
5.9058
Å
Cell c
5.6502
Å
α angle
81.29
°
β angle
80.93
°
γ angle
70.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmH11Pt5
Sm
1.00 · 5.9%
H
11.00 · 64.7%
Pt
5.00 · 29.4%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-0.1991
eV/atom
Corrected total energy
-74.1847
eV
Raw total energy
-74.1847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1990
eV
DOS at Fermi level
1.6531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_135_spg1

Decomposition

Sm(H3Pt)4 H3Pt SmPt5

Computed at

2024-02-26 10:34:30

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: agm006570992).

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 agm006570992
data_agm006570992
_cell_length_a     5.39020
_cell_length_b     5.90581
_cell_length_c     5.65018
_cell_angle_alpha  81.29473
_cell_angle_beta   80.92960
_cell_angle_gamma  70.62913
_cell_volume       166.61120
_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 0.00439 0.02154 0.98534 1.00000
  H1 H 0.20751 0.51946 0.32367 1.00000
  H2 H 0.74059 0.68321 0.47058 1.00000
  H3 H 0.24873 0.30831 0.76527 1.00000
  H4 H 0.87492 0.47622 0.13078 1.00000
  H5 H 0.79404 0.25074 0.55212 1.00000
  H6 H 0.14098 0.82203 0.57274 1.00000
  H7 H 0.45639 0.78825 0.20338 1.00000
  H8 H 0.55280 0.38348 0.04457 1.00000
  H9 H 0.32977 0.67042 0.83582 1.00000
  H10 H 0.63520 0.93823 0.82969 1.00000
  H11 H 0.57042 0.12816 0.32089 1.00000
  Pt1 Pt 0.62318 0.65196 0.94060 1.00000
  Pt2 Pt 0.20131 0.44529 0.04199 1.00000
  Pt3 Pt 0.31100 0.01405 0.39330 1.00000
  Pt4 Pt 0.81510 0.95727 0.51854 1.00000
  Pt5 Pt 0.99368 0.44138 0.57071 1.00000
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