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PmHo5Hg2

Alexandria ALEX

Alex-ID: agm003480973 · Space group: Immm (#71)

Basic Information

Formula
PmHo5Hg2
Alex-ID
agm003480973
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
233.52
ų
Cell a
3.7254
Å
Cell b
8.2078
Å
Cell c
8.2078
Å
α angle
76.37
°
β angle
76.88
°
γ angle
76.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo5Hg2
Pm
1.00 · 12.5%
Ho
5.00 · 62.5%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
-0.1538
eV/atom
Corrected total energy
-29.5952
eV
Raw total energy
-29.5952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
8.1808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_188_spg71

Decomposition

Pm3Ho5 Ho2Hg Pm

Computed at

2022-02-22 19:27:53.876542

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: agm003480973).

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 agm003480973
data_agm003480973
_cell_length_a     3.72537
_cell_length_b     8.20783
_cell_length_c     8.20783
_cell_angle_alpha  76.37275
_cell_angle_beta   76.88303
_cell_angle_gamma  76.88303
_cell_volume       233.51986
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.63695 0.58707 0.13903 1.00000
  Ho3 Ho 0.36305 0.41293 0.86097 1.00000
  Ho4 Ho 0.36305 0.86097 0.41293 1.00000
  Ho5 Ho 0.63695 0.13903 0.58707 1.00000
  Hg1 Hg 0.73901 0.76099 0.76099 1.00000
  Hg2 Hg 0.26099 0.23901 0.23901 1.00000
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