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Pm4Mg2Hg

Alexandria ALEX

Alex-ID: agm006018317 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm4Mg2Hg
Alex-ID
agm006018317
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
219.46
ų
Cell a
6.5815
Å
Cell b
6.5815
Å
Cell c
6.5815
Å
α angle
109.58
°
β angle
109.42
°
γ angle
109.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Mg2Hg
Pm
4.00 · 57.1%
Mg
2.00 · 28.6%
Hg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1620
eV/atom
Formation energy
-0.0352
eV/atom
Corrected total energy
-22.7987
eV
Raw total energy
-22.7987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
10.0400
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB2C4_713_spg139

Decomposition

PmMgHg PmMg Pm

Computed at

2023-10-13 18:37:03

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: agm006018317).

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 agm006018317
data_agm006018317
_cell_length_a     6.58147
_cell_length_b     6.58147
_cell_length_c     6.58147
_cell_angle_alpha  109.58184
_cell_angle_beta   109.41594
_cell_angle_gamma  109.41594
_cell_volume       219.45505
_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 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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