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PmH3Pt

Alexandria ALEX

Alex-ID: agm005752540 · Space group: Cm (#8)

Basic Information

Formula
PmH3Pt
Alex-ID
agm005752540
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
112.99
ų
Cell a
3.7913
Å
Cell b
5.0319
Å
Cell c
6.2343
Å
α angle
93.90
°
β angle
107.74
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmH3Pt
Pm
2.00 · 20.0%
H
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.6485
eV/atom
Corrected total energy
-47.6005
eV
Raw total energy
-47.6005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1495
eV
DOS at Fermi level
1.6165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2147_spg8

Decomposition

PmH3Pt

Computed at

2023-07-04 02:33:54.723469

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: agm005752540).

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 agm005752540
data_agm005752540
_cell_length_a     3.79131
_cell_length_b     5.03195
_cell_length_c     6.23432
_cell_angle_alpha  93.89732
_cell_angle_beta   107.74038
_cell_angle_gamma  90.01038
_cell_volume       112.99135
_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 0.20224 0.96406 0.75932 1.00000
  Pm2 Pm 0.93402 0.47653 0.22335 1.00000
  H1 H 0.76398 0.20880 0.88257 1.00000
  H2 H 0.57838 0.73071 0.51291 1.00000
  H3 H 0.37301 0.73024 0.10056 1.00000
  H4 H 0.98536 0.99516 0.32544 1.00000
  H5 H 0.37395 0.23754 0.10310 1.00000
  H6 H 0.15562 0.45096 0.66659 1.00000
  Pt1 Pt 0.65171 0.43559 0.65941 1.00000
  Pt2 Pt 0.48006 0.99463 0.31475 1.00000
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