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Pm3Hg3Au

Alexandria ALEX

Alex-ID: agm005966440 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Pm3Hg3Au
Alex-ID
agm005966440
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
186.58
ų
Cell a
4.8871
Å
Cell b
3.6759
Å
Cell c
10.8266
Å
α angle
99.77
°
β angle
103.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Hg3Au
Pm
3.00 · 42.9%
Hg
3.00 · 42.9%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.4754
eV/atom
Corrected total energy
-21.9400
eV
Raw total energy
-21.9400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
6.3081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_599_spg44

Decomposition

Pm3Hg4 Pm3Hg5 PmAu

Computed at

2023-08-06 12:46:43.896390

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: agm005966440).

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 agm005966440
data_agm005966440
_cell_length_a     4.88711
_cell_length_b     3.67595
_cell_length_c     10.82661
_cell_angle_alpha  99.77413
_cell_angle_beta   103.04398
_cell_angle_gamma  90.00000
_cell_volume       186.57975
_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 0.31133 0.81133 0.62267 1.00000
  Pm2 Pm 0.69527 0.19527 0.39055 1.00000
  Pm3 Pm 0.99163 0.99163 0.98326 1.00000
  Hg1 Hg 0.14947 0.64947 0.29894 1.00000
  Hg2 Hg 0.85310 0.35310 0.70619 1.00000
  Hg3 Hg 0.56674 0.56674 0.13349 1.00000
  Au1 Au 0.43245 0.43245 0.86491 1.00000
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