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Pm3TlHg3

Alexandria ALEX

Alex-ID: agm005992930 · Space group: Cmmm (#65)

Basic Information

Formula
Pm3TlHg3
Alex-ID
agm005992930
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
414.60
ų
Cell a
7.4132
Å
Cell b
7.4132
Å
Cell c
7.5455
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3TlHg3
Pm
6.00 · 42.9%
Tl
2.00 · 14.3%
Hg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1435
eV/atom
Formation energy
-0.2819
eV/atom
Corrected total energy
-39.3485
eV
Raw total energy
-39.3485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
13.8940
Total magnetisation
1.3800
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Pm3Hg4 Pm3Tl5 PmTl

Computed at

2023-08-07 21:01:43.317631

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: agm005992930).

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 agm005992930
data_agm005992930
_cell_length_a     7.41321
_cell_length_b     7.41321
_cell_length_c     7.54546
_cell_angle_alpha  90.00311
_cell_angle_beta   90.00310
_cell_angle_gamma  91.02952
_cell_volume       414.59941
_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 0.99969 0.99969 0.74911 1.00000
  Pm2 Pm 0.49956 0.00066 0.24961 1.00000
  Pm3 Pm 0.00066 0.49956 0.24961 1.00000
  Pm4 Pm 0.50044 0.99934 0.75039 1.00000
  Pm5 Pm 0.99934 0.50044 0.75039 1.00000
  Pm6 Pm 0.00031 0.00031 0.25089 1.00000
  Tl1 Tl 0.30954 0.30954 0.99869 1.00000
  Tl2 Tl 0.69046 0.69046 0.00131 1.00000
  Hg1 Hg 0.26678 0.26678 0.50137 1.00000
  Hg2 Hg 0.26499 0.73501 0.50000 1.00000
  Hg3 Hg 0.73501 0.26499 0.50000 1.00000
  Hg4 Hg 0.25411 0.74589 1.00000 1.00000
  Hg5 Hg 0.74589 0.25411 0.00000 1.00000
  Hg6 Hg 0.73322 0.73322 0.49863 1.00000
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