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Pm4Tl2Hg3

Alexandria ALEX

Alex-ID: agm003336040 · Space group: Cmce (#64)

Basic Information

Formula
Pm4Tl2Hg3
Alex-ID
agm003336040
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
544.21
ų
Cell a
7.3757
Å
Cell b
9.1878
Å
Cell c
8.8370
Å
α angle
90.00
°
β angle
114.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Tl2Hg3
Pm
8.00 · 44.4%
Tl
4.00 · 22.2%
Hg
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1590
eV/atom
Formation energy
-0.2587
eV/atom
Corrected total energy
-54.2929
eV
Raw total energy
-54.2929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
16.2030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_315_spg64

Decomposition

Pm3Hg4 Pm3Tl5 PmTl

Computed at

2022-01-30 01:01:39.188241

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: agm003336040).

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 agm003336040
data_agm003336040
_cell_length_a     7.37570
_cell_length_b     9.18777
_cell_length_c     8.83702
_cell_angle_alpha  90.00000
_cell_angle_beta   114.66540
_cell_angle_gamma  90.00000
_cell_volume       544.21237
_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 0.72360 0.75000 0.94719 1.00000
  Pm2 Pm 0.77640 0.25000 0.05281 1.00000
  Pm3 Pm 0.27640 0.25000 0.05281 1.00000
  Pm4 Pm 0.22360 0.75000 0.94719 1.00000
  Pm5 Pm 0.18865 0.95584 0.37730 1.00000
  Pm6 Pm 0.81135 0.04416 0.62270 1.00000
  Pm7 Pm 0.31135 0.45584 0.62270 1.00000
  Pm8 Pm 0.68865 0.54416 0.37730 1.00000
  Tl1 Tl 0.11321 0.56048 0.22642 1.00000
  Tl2 Tl 0.88679 0.43952 0.77358 1.00000
  Tl3 Tl 0.38679 0.06048 0.77358 1.00000
  Tl4 Tl 0.61321 0.93952 0.22642 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.53200 0.75000 0.56400 1.00000
  Hg4 Hg 0.96800 0.25000 0.43600 1.00000
  Hg5 Hg 0.46800 0.25000 0.43600 1.00000
  Hg6 Hg 0.03200 0.75000 0.56400 1.00000
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