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Pm4HgGe3

Alexandria ALEX

Alex-ID: agm003553060 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Pm4HgGe3
Alex-ID
agm003553060
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
208.21
ų
Cell a
4.4190
Å
Cell b
4.1723
Å
Cell c
11.2928
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4HgGe3
Pm
4.00 · 50.0%
Hg
1.00 · 12.5%
Ge
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.7244
eV/atom
Corrected total energy
-39.0103
eV
Raw total energy
-39.0103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
7.7977
Total magnetisation
0.0973
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

Pm3Hg5 Pm4Ge3 PmGe

Computed at

2022-03-22 12:49:12.800396

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: agm003553060).

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 agm003553060
data_agm003553060
_cell_length_a     4.41899
_cell_length_b     4.17233
_cell_length_c     11.29282
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.21125
_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 0.50000 0.50000 0.36863 1.00000
  Pm2 Pm 0.00000 0.50000 0.85629 1.00000
  Pm3 Pm 0.00000 0.00000 0.14568 1.00000
  Pm4 Pm 0.50000 0.00000 0.63625 1.00000
  Hg1 Hg 0.50000 0.50000 0.07934 1.00000
  Ge1 Ge 0.00000 0.50000 0.58339 1.00000
  Ge2 Ge 0.00000 0.00000 0.42057 1.00000
  Ge3 Ge 0.50000 0.00000 0.90984 1.00000
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