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Pm6Tc2Hg

Alexandria ALEX

Alex-ID: agm005707337 · Space group: Immm (#71)

Basic Information

Formula
Pm6Tc2Hg
Alex-ID
agm005707337
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
510.11
ų
Cell a
8.7246
Å
Cell b
8.7246
Å
Cell c
8.7246
Å
α angle
106.43
°
β angle
110.44
°
γ angle
111.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Tc2Hg
Pm
12.00 · 66.7%
Tc
4.00 · 22.2%
Hg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.0925
eV/atom
Corrected total energy
-100.8589
eV
Raw total energy
-100.8589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
17.8946
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

PmTc2 Pm4TcHg Pm

Computed at

2023-07-09 18:44:31.829706

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: agm005707337).

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 agm005707337
data_agm005707337
_cell_length_a     8.72465
_cell_length_b     8.72464
_cell_length_c     8.72464
_cell_angle_alpha  106.43208
_cell_angle_beta   110.43601
_cell_angle_gamma  111.58989
_cell_volume       510.10965
_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 0.52438 0.71396 0.81042 1.00000
  Pm2 Pm 0.47562 0.28604 0.18958 1.00000
  Pm3 Pm 0.09647 0.28604 0.81042 1.00000
  Pm4 Pm 0.90353 0.71396 0.18958 1.00000
  Pm5 Pm 0.78661 0.77359 0.56020 1.00000
  Pm6 Pm 0.21339 0.22641 0.43980 1.00000
  Pm7 Pm 0.21339 0.77359 0.98698 1.00000
  Pm8 Pm 0.78661 0.22641 0.01302 1.00000
  Pm9 Pm 0.71120 0.39611 0.68490 1.00000
  Pm10 Pm 0.28880 0.60389 0.31510 1.00000
  Pm11 Pm 0.28880 0.97370 0.68490 1.00000
  Pm12 Pm 0.71120 0.02630 0.31510 1.00000
  Tc1 Tc 0.50000 0.38616 0.88616 1.00000
  Tc2 Tc 0.50000 0.61384 0.11384 1.00000
  Tc3 Tc 0.62064 0.00000 0.62064 1.00000
  Tc4 Tc 0.37936 1.00000 0.37936 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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