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Pm4AgHg3

Alexandria ALEX

Alex-ID: agm030691401 · Space group: R-3m (#166)

Basic Information

Formula
Pm4AgHg3
Alex-ID
agm030691401
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.69
ų
Cell a
9.2991
Å
Cell b
9.2991
Å
Cell c
9.2991
Å
α angle
33.46
°
β angle
33.46
°
γ angle
33.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4AgHg3
Pm
4.00 · 50.0%
Ag
1.00 · 12.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.3998
eV/atom
Corrected total energy
-26.1353
eV
Raw total energy
-26.1353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3373
Total magnetisation
1.2222
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

Pm4Ag3Hg PmHg

Computed at

2024-10-02 13:54:18.108482

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: agm030691401).

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 agm030691401
data_agm030691401
_cell_length_a     9.29906
_cell_length_b     9.29906
_cell_length_c     9.29906
_cell_angle_alpha  33.45925
_cell_angle_beta   33.45925
_cell_angle_gamma  33.45925
_cell_volume       217.68802
_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 0.37619 0.37619 0.37619 1.00000
  Pm2 Pm 0.87394 0.87394 0.87394 1.00000
  Pm3 Pm 0.12606 0.12606 0.12606 1.00000
  Pm4 Pm 0.62381 0.62381 0.62381 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.74960 0.74960 0.74960 1.00000
  Hg3 Hg 0.25040 0.25040 0.25040 1.00000
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