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Pm2SbHPt6

Alexandria ALEX

Alex-ID: agm004926041 · Space group: R-3m (#166)

Basic Information

Formula
Pm2SbHPt6
Alex-ID
agm004926041
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.30
ų
Cell a
5.7633
Å
Cell b
7.1582
Å
Cell c
7.1575
Å
α angle
47.48
°
β angle
66.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SbHPt6
Pm
2.00 · 20.0%
Sb
1.00 · 10.0%
H
1.00 · 10.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-0.7017
eV/atom
Corrected total energy
-60.4081
eV
Raw total energy
-60.4081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
3.8712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_455_spg166

Decomposition

Pm2Pt7 PmSbPt Pm(HPt)3 Sb2Pt

Computed at

2022-07-23 18:19:47.683343

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: agm004926041).

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 agm004926041
data_agm004926041
_cell_length_a     5.76333
_cell_length_b     7.15817
_cell_length_c     7.15747
_cell_angle_alpha  47.48400
_cell_angle_beta   66.25412
_cell_angle_gamma  89.99786
_cell_volume       182.30271
_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
  Pm1 Pm 0.77933 0.22093 0.44145 1.00000
  Pm2 Pm 0.22067 0.77907 0.55855 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  H1 H 1.00000 1.00000 0.00000 1.00000
  Pt1 Pt 0.22654 0.27141 0.54710 1.00000
  Pt2 Pt 0.72896 0.77367 0.04456 1.00000
  Pt3 Pt 0.22660 0.77370 0.04471 1.00000
  Pt4 Pt 0.77340 0.22630 0.95529 1.00000
  Pt5 Pt 0.27103 0.22632 0.95544 1.00000
  Pt6 Pt 0.77346 0.72859 0.45290 1.00000
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