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Sm5HIrPt2

Alexandria ALEX

Alex-ID: agm006901653 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sm5HIrPt2
Alex-ID
agm006901653
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
419.85
ų
Cell a
8.6604
Å
Cell b
8.6604
Å
Cell c
11.9895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5HIrPt2
Sm
10.00 · 55.6%
H
2.00 · 11.1%
Ir
2.00 · 11.1%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-0.8033
eV/atom
Corrected total energy
-110.2486
eV
Raw total energy
-110.2486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

Sm5Pt3 Sm7Ir3 SmH2 SmPt

Computed at

2024-06-04 05:20:01.247092

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: agm006901653).

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 agm006901653
data_agm006901653
_cell_length_a     8.66035
_cell_length_b     8.66035
_cell_length_c     11.98949
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.16711
_cell_volume       419.84648
_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 0.16946 0.83054 0.97912 1.00000
  Sm2 Sm 0.83530 0.16470 0.09288 1.00000
  Sm3 Sm 0.02057 0.97943 0.28111 1.00000
  Sm4 Sm 0.22632 0.77368 0.28756 1.00000
  Sm5 Sm 0.50132 0.49868 0.53386 1.00000
  Sm6 Sm 0.83054 0.16946 0.47912 1.00000
  Sm7 Sm 0.16470 0.83530 0.59288 1.00000
  Sm8 Sm 0.97943 0.02057 0.78111 1.00000
  Sm9 Sm 0.77368 0.22632 0.78756 1.00000
  Sm10 Sm 0.49868 0.50132 0.03386 1.00000
  H1 H 0.97441 0.02559 0.10144 1.00000
  H2 H 0.02559 0.97441 0.60144 1.00000
  Ir1 Ir 0.65808 0.34192 0.42612 1.00000
  Ir2 Ir 0.34192 0.65808 0.92612 1.00000
  Pt1 Pt 0.64797 0.35203 0.16004 1.00000
  Pt2 Pt 0.40059 0.59941 0.31390 1.00000
  Pt3 Pt 0.35203 0.64797 0.66004 1.00000
  Pt4 Pt 0.59941 0.40059 0.81390 1.00000
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