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Pm3Tl3Hg

Alexandria ALEX

Alex-ID: agm005945950 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Tl3Hg
Alex-ID
agm005945950
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
420.54
ų
Cell a
7.4685
Å
Cell b
7.4685
Å
Cell c
7.5430
Å
α angle
90.12
°
β angle
90.12
°
γ angle
88.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Tl3Hg
Pm
6.00 · 42.9%
Tl
6.00 · 42.9%
Hg
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1290
eV/atom
Formation energy
-0.2626
eV/atom
Corrected total energy
-47.0993
eV
Raw total energy
-47.0993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
11.9453
Total magnetisation
0.9910
μB

Additional Information

Prototype ID

AB3C3_607_spg12

Decomposition

Pm3Hg4 Pm3Tl5 PmTl

Computed at

2023-08-06 14:01:15.879682

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: agm005945950).

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 agm005945950
data_agm005945950
_cell_length_a     7.46851
_cell_length_b     7.46851
_cell_length_c     7.54303
_cell_angle_alpha  90.11991
_cell_angle_beta   90.11935
_cell_angle_gamma  88.24008
_cell_volume       420.53969
_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 0.01599 0.01591 0.75351 1.00000
  Pm2 Pm 0.47184 0.02379 0.24594 1.00000
  Pm3 Pm 0.02403 0.47208 0.24595 1.00000
  Pm4 Pm 0.52816 0.97621 0.75406 1.00000
  Pm5 Pm 0.97597 0.52792 0.75405 1.00000
  Pm6 Pm 0.98401 0.98409 0.24649 1.00000
  Tl1 Tl 0.28980 0.28979 0.53896 1.00000
  Tl2 Tl 0.27442 0.72558 0.50019 1.00000
  Tl3 Tl 0.72558 0.27442 0.49981 1.00000
  Tl4 Tl 0.29841 0.70160 0.99975 1.00000
  Tl5 Tl 0.70159 0.29840 0.00025 1.00000
  Tl6 Tl 0.71020 0.71021 0.46104 1.00000
  Hg1 Hg 0.27622 0.27622 0.96075 1.00000
  Hg2 Hg 0.72378 0.72378 0.03925 1.00000
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