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PmPr2Hg3

Alexandria ALEX

Alex-ID: agm050355124 · Space group: P2_1/m (#11)

Basic Information

Formula
PmPr2Hg3
Alex-ID
agm050355124
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
341.75
ų
Cell a
5.4383
Å
Cell b
6.6537
Å
Cell c
9.4444
Å
α angle
90.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr2Hg3
Pm
2.00 · 16.7%
Pr
4.00 · 33.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.4428
eV/atom
Corrected total energy
-36.1163
eV
Raw total energy
-36.1163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
13.2263
Total magnetisation
2.6769
μB

Additional Information

Prototype ID

AB2C3_199_spg63

Decomposition

PmPr2Hg3

Computed at

2024-11-02 20:58:05.863773

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: agm050355124).

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 agm050355124
data_agm050355124
_cell_length_a     5.43833
_cell_length_b     6.65374
_cell_length_c     9.44437
_cell_angle_alpha  90.16127
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       341.74513
_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 0.75000 0.33219 0.41671 1.00000
  Pm2 Pm 0.25000 0.66781 0.58329 1.00000
  Pr1 Pr 0.25000 0.33529 0.91675 1.00000
  Pr2 Pr 0.75000 0.66471 0.08325 1.00000
  Pr3 Pr 0.75000 0.00314 0.74994 1.00000
  Pr4 Pr 0.25000 0.99686 0.25006 1.00000
  Hg1 Hg 0.75000 0.16644 0.08628 1.00000
  Hg2 Hg 0.25000 0.17092 0.58051 1.00000
  Hg3 Hg 0.25000 0.49606 0.25589 1.00000
  Hg4 Hg 0.25000 0.83356 0.91372 1.00000
  Hg5 Hg 0.75000 0.50394 0.74411 1.00000
  Hg6 Hg 0.75000 0.82908 0.41949 1.00000
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