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Pm3PrHg

Alexandria ALEX

Alex-ID: agm005773546 · Space group: C2/m (#12)

Basic Information

Formula
Pm3PrHg
Alex-ID
agm005773546
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.49
ų
Cell a
3.7348
Å
Cell b
5.7145
Å
Cell c
15.2248
Å
α angle
89.75
°
β angle
97.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3PrHg
Pm
6.00 · 60.0%
Pr
2.00 · 20.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.1566
eV/atom
Corrected total energy
-40.3590
eV
Raw total energy
-40.3590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
12.8688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6235_spg63

Decomposition

Pm2Pr Pm2Hg Pr

Computed at

2023-07-05 13:32:45.102880

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: agm005773546).

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 agm005773546
data_agm005773546
_cell_length_a     3.73485
_cell_length_b     5.71455
_cell_length_c     15.22483
_cell_angle_alpha  89.75246
_cell_angle_beta   97.04543
_cell_angle_gamma  90.00000
_cell_volume       322.48651
_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 0.04773 0.26508 0.09546 1.00000
  Pm2 Pm 0.95227 0.73492 0.90454 1.00000
  Pm3 Pm 0.34210 0.74893 0.68421 1.00000
  Pm4 Pm 0.65790 0.25107 0.31579 1.00000
  Pm5 Pm 0.12683 0.75420 0.25366 1.00000
  Pm6 Pm 0.87317 0.24580 0.74634 1.00000
  Pr1 Pr 0.73325 0.75109 0.46649 1.00000
  Pr2 Pr 0.26675 0.24891 0.53351 1.00000
  Hg1 Hg 0.54068 0.77385 0.08135 1.00000
  Hg2 Hg 0.45932 0.22615 0.91865 1.00000
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