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SmCu3(H4Pt)2

Alexandria ALEX

Alex-ID: agm006701802 · Space group: P1 (#1)

Basic Information

Formula
SmCu3(H4Pt)2
Alex-ID
agm006701802
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
143.64
ų
Cell a
5.3409
Å
Cell b
5.5123
Å
Cell c
6.0944
Å
α angle
69.68
°
β angle
77.02
°
γ angle
58.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCu3(H4Pt)2
Sm
1.00 · 7.1%
Cu
3.00 · 21.4%
H
8.00 · 57.1%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-0.1960
eV/atom
Corrected total energy
-58.0408
eV
Raw total energy
-58.0408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3705
eV
DOS at Fermi level
2.5735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_463_spg1

Decomposition

CuH4 SmH5Pt Sm(H3Pt)4 Cu

Computed at

2024-02-25 00:02:09

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: agm006701802).

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 agm006701802
data_agm006701802
_cell_length_a     5.34087
_cell_length_b     5.51231
_cell_length_c     6.09440
_cell_angle_alpha  69.67975
_cell_angle_beta   77.01862
_cell_angle_gamma  58.76371
_cell_volume       143.64283
_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 0.02749 0.81067 0.33404 1.00000
  Cu1 Cu 0.49411 0.17424 0.70318 1.00000
  Cu2 Cu 0.98826 0.58263 0.87560 1.00000
  Cu3 Cu 0.52166 0.62251 0.75669 1.00000
  H1 H 0.01706 0.16129 0.47604 1.00000
  H2 H 0.71060 0.81191 0.68218 1.00000
  H3 H 0.21583 0.18876 0.91661 1.00000
  H4 H 0.64172 0.22371 0.91367 1.00000
  H5 H 0.19926 0.71921 0.92899 1.00000
  H6 H 0.00679 0.49211 0.18098 1.00000
  H7 H 0.46502 0.33367 0.40287 1.00000
  H8 H 0.47881 0.80707 0.20750 1.00000
  Pt1 Pt 0.00592 0.10162 0.81120 1.00000
  Pt2 Pt 0.72015 0.46329 0.33243 1.00000
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