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PmSc(H4Pt)2

Alexandria ALEX

Alex-ID: agm007409183 · Space group: C2/m (#12)

Basic Information

Formula
PmSc(H4Pt)2
Alex-ID
agm007409183
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.84
ų
Cell a
4.3978
Å
Cell b
5.0168
Å
Cell c
6.4054
Å
α angle
63.64
°
β angle
69.85
°
γ angle
64.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSc(H4Pt)2
Pm
1.00 · 8.3%
Sc
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.4774
eV/atom
Corrected total energy
-54.9051
eV
Raw total energy
-54.9051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0536
eV
DOS at Fermi level
3.0819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

ScH3Pt PmH5Pt

Computed at

2025-05-28 05:46:35

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: agm007409183).

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 agm007409183
data_agm007409183
_cell_length_a     4.39776
_cell_length_b     5.01676
_cell_length_c     6.40538
_cell_angle_alpha  63.64284
_cell_angle_beta   69.84847
_cell_angle_gamma  64.01918
_cell_volume       111.83933
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  H1 H 0.93500 0.71532 0.41448 1.00000
  H2 H 0.08261 0.56436 0.80378 1.00000
  H3 H 0.06500 0.28468 0.58552 1.00000
  H4 H 0.54737 0.56576 0.80315 1.00000
  H5 H 0.45263 0.43424 0.19685 1.00000
  H6 H 0.55495 0.07300 0.81706 1.00000
  H7 H 0.44505 0.92700 0.18294 1.00000
  H8 H 0.91739 0.43564 0.19622 1.00000
  Pt1 Pt 0.76183 0.83466 0.64205 1.00000
  Pt2 Pt 0.23817 0.16534 0.35795 1.00000
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