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Pm6TlHg5

Alexandria ALEX

Alex-ID: agm062395909 · Space group: Immm (#71)

Basic Information

Formula
Pm6TlHg5
Alex-ID
agm062395909
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
335.93
ų
Cell a
9.3751
Å
Cell b
9.3751
Å
Cell c
9.3751
Å
α angle
146.35
°
β angle
132.06
°
γ angle
59.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6TlHg5
Pm
6.00 · 50.0%
Tl
1.00 · 8.3%
Hg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.4317
eV/atom
Corrected total energy
-37.8553
eV
Raw total energy
-37.8553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
14.1708
Total magnetisation
3.0540
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

PmTl PmHg

Computed at

2024-11-13 09:52:55.303379

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: agm062395909).

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 agm062395909
data_agm062395909
_cell_length_a     9.37511
_cell_length_b     9.37511
_cell_length_c     9.37511
_cell_angle_alpha  146.34918
_cell_angle_beta   132.05974
_cell_angle_gamma  59.84539
_cell_volume       335.92745
_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 0.91617 0.66801 0.24816 1.00000
  Pm2 Pm 0.41986 0.66801 0.75184 1.00000
  Pm3 Pm 0.74635 0.00000 0.74635 1.00000
  Pm4 Pm 0.25365 0.00000 0.25365 1.00000
  Pm5 Pm 0.58014 0.33199 0.24816 1.00000
  Pm6 Pm 0.08383 0.33199 0.75184 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.83408 0.83408 0.00000 1.00000
  Hg2 Hg 0.66669 0.16669 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Hg4 Hg 0.33331 0.83331 0.50000 1.00000
  Hg5 Hg 0.16592 0.16592 0.00000 1.00000
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