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Pm2HgPt

Alexandria ALEX

Alex-ID: agm069727882 · Space group: Pnma (#62)

Basic Information

Formula
Pm2HgPt
Alex-ID
agm069727882
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
430.93
ų
Cell a
7.5481
Å
Cell b
7.5765
Å
Cell c
7.5354
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2HgPt
Pm
8.00 · 50.0%
Hg
4.00 · 25.0%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.7804
eV/atom
Corrected total energy
-76.2871
eV
Raw total energy
-76.2871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
12.1326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_50_spg62

Decomposition

PmHg PmPt

Computed at

2024-11-08 15:45:28.505541

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: agm069727882).

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 agm069727882
data_agm069727882
_cell_length_a     7.54805
_cell_length_b     7.57651
_cell_length_c     7.53542
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.93471
_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 0.30846 0.49689 0.31400 1.00000
  Pm2 Pm 0.19154 0.00311 0.81400 1.00000
  Pm3 Pm 0.69154 0.99689 0.68600 1.00000
  Pm4 Pm 0.80846 0.50311 0.18600 1.00000
  Pm5 Pm 0.69154 0.50311 0.68600 1.00000
  Pm6 Pm 0.80846 0.99689 0.18600 1.00000
  Pm7 Pm 0.30846 0.00311 0.31400 1.00000
  Pm8 Pm 0.19154 0.49689 0.81400 1.00000
  Hg1 Hg 0.99027 0.25000 0.50472 1.00000
  Hg2 Hg 0.50973 0.25000 0.00472 1.00000
  Hg3 Hg 0.00973 0.75000 0.49528 1.00000
  Hg4 Hg 0.49027 0.75000 0.99528 1.00000
  Pt1 Pt 0.40333 0.25000 0.59684 1.00000
  Pt2 Pt 0.09667 0.25000 0.09684 1.00000
  Pt3 Pt 0.59667 0.75000 0.40316 1.00000
  Pt4 Pt 0.90333 0.75000 0.90316 1.00000
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