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HEAS Data Platform · Materials Science Database

Sm2UHPt6

Alexandria ALEX

Alex-ID: agm007648087 · Space group: P1 (#1)

Basic Information

Formula
Sm2UHPt6
Alex-ID
agm007648087
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
190.92
ų
Cell a
5.4585
Å
Cell b
5.7504
Å
Cell c
6.7894
Å
α angle
95.01
°
β angle
108.23
°
γ angle
106.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2UHPt6
Sm
2.00 · 20.0%
U
1.00 · 10.0%
H
1.00 · 10.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1938
eV/atom
Formation energy
-0.6928
eV/atom
Corrected total energy
-67.4315
eV
Raw total energy
-67.4315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
9.1974
Total magnetisation
1.1198
μB

Additional Information

Prototype ID

ABC2D6_251_spg5

Decomposition

SmH3 Sm15Pt32 UPt3 UPt

Computed at

2024-06-24 12:04:02.645802

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: agm007648087).

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 agm007648087
data_agm007648087
_cell_length_a     5.45849
_cell_length_b     5.75038
_cell_length_c     6.78935
_cell_angle_alpha  95.01140
_cell_angle_beta   108.23071
_cell_angle_gamma  106.08239
_cell_volume       190.91991
_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 0.52876 0.34236 0.72887 1.00000
  Sm2 Sm 0.45217 0.78186 0.37398 1.00000
  U1 U 0.04311 0.95874 0.90279 1.00000
  H1 H 0.11594 0.37242 0.46618 1.00000
  Pt1 Pt 0.47531 0.26497 0.25665 1.00000
  Pt2 Pt 0.92890 0.18229 0.23070 1.00000
  Pt3 Pt 0.13487 0.45705 0.94556 1.00000
  Pt4 Pt 0.84274 0.66477 0.16214 1.00000
  Pt5 Pt 0.97335 0.61275 0.56987 1.00000
  Pt6 Pt 0.50484 0.86279 0.86327 1.00000
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