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Pm5(ScHg)4

Alexandria ALEX

Alex-ID: agm005716865 · Space group: I4/m (#87)

Basic Information

Formula
Pm5(ScHg)4
Alex-ID
agm005716865
Elements
3
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
358.26
ų
Cell a
4.9481
Å
Cell b
8.8614
Å
Cell c
8.8614
Å
α angle
85.53
°
β angle
73.79
°
γ angle
73.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(ScHg)4
Pm
5.00 · 38.5%
Sc
4.00 · 30.8%
Hg
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.2809
eV/atom
Corrected total energy
-54.1750
eV
Raw total energy
-54.1749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C5_0_spg87

Decomposition

Sc2Hg Pm2Hg Pm

Computed at

2023-07-01 00:57:47.197969

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: agm005716865).

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 agm005716865
data_agm005716865
_cell_length_a     4.94806
_cell_length_b     8.86140
_cell_length_c     8.86140
_cell_angle_alpha  85.52937
_cell_angle_beta   73.78803
_cell_angle_gamma  73.78803
_cell_volume       358.25707
_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 0.69070 0.93220 0.68640 1.00000
  Pm2 Pm 0.30930 0.06780 0.31360 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.62290 0.68640 0.06780 1.00000
  Pm5 Pm 0.37710 0.31360 0.93220 1.00000
  Sc1 Sc 0.90434 0.50682 0.68451 1.00000
  Sc2 Sc 0.58885 0.31549 0.50682 1.00000
  Sc3 Sc 0.09566 0.49318 0.31549 1.00000
  Sc4 Sc 0.41115 0.68451 0.49318 1.00000
  Hg1 Hg 0.74893 0.33048 0.17167 1.00000
  Hg2 Hg 0.25107 0.66952 0.82833 1.00000
  Hg3 Hg 0.92059 0.82833 0.33048 1.00000
  Hg4 Hg 0.07941 0.17167 0.66952 1.00000
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