Navigation

HEAS Data Platform · Materials Science Database

Pm8HgPt2

Alexandria ALEX

Alex-ID: agm006013236 · Space group: C2/m (#12)

Basic Information

Formula
Pm8HgPt2
Alex-ID
agm006013236
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.68
ų
Cell a
5.7271
Å
Cell b
8.1597
Å
Cell c
8.1597
Å
α angle
115.09
°
β angle
98.27
°
γ angle
98.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8HgPt2
Pm
8.00 · 72.7%
Hg
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1317
eV/atom
Formation energy
-0.4175
eV/atom
Corrected total energy
-55.1342
eV
Raw total energy
-55.1342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
12.9721
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_281_spg12

Decomposition

Pm3Pt Pm4HgPt Pm

Computed at

2023-09-29 11:34:02

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: agm006013236).

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 agm006013236
data_agm006013236
_cell_length_a     5.72710
_cell_length_b     8.15975
_cell_length_c     8.15974
_cell_angle_alpha  115.09302
_cell_angle_beta   98.27281
_cell_angle_gamma  98.27281
_cell_volume       332.68414
_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 0.57704 0.33435 0.08531 1.00000
  Pm2 Pm 0.57704 0.08531 0.33435 1.00000
  Pm3 Pm 0.18899 0.39115 0.39115 1.00000
  Pm4 Pm 0.99983 0.24469 0.76132 1.00000
  Pm5 Pm 0.99983 0.76132 0.24469 1.00000
  Pm6 Pm 0.81060 0.61503 0.61503 1.00000
  Pm7 Pm 0.42251 0.92089 0.67192 1.00000
  Pm8 Pm 0.42251 0.67192 0.92089 1.00000
  Hg1 Hg 0.00169 0.00303 0.00303 1.00000
  Pt1 Pt 0.49982 0.70260 0.30364 1.00000
  Pt2 Pt 0.49982 0.30364 0.70260 1.00000
Get direct link