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PmTm5Hg6

Alexandria ALEX

Alex-ID: agm006118401 · Space group: Immm (#71)

Basic Information

Formula
PmTm5Hg6
Alex-ID
agm006118401
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
303.45
ų
Cell a
5.2049
Å
Cell b
9.0543
Å
Cell c
9.0543
Å
α angle
119.77
°
β angle
106.72
°
γ angle
106.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTm5Hg6
Tm
5.00 · 41.7%
Hg
6.00 · 50.0%
Pm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.4413
eV/atom
Corrected total energy
-34.5689
eV
Raw total energy
-34.5689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
10.5196
Total magnetisation
-0.0028
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

PmTmHg2 TmHg

Computed at

2023-09-03 10:52:07.918767

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: agm006118401).

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 agm006118401
data_agm006118401
_cell_length_a     5.20488
_cell_length_b     9.05434
_cell_length_c     9.05434
_cell_angle_alpha  119.77063
_cell_angle_beta   106.71963
_cell_angle_gamma  106.71964
_cell_volume       303.45000
_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
  Tm1 Tm 0.50000 0.16461 0.83539 1.00000
  Tm2 Tm 1.00000 0.33188 0.66812 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Tm4 Tm 0.00000 0.66812 0.33188 1.00000
  Tm5 Tm 0.50000 0.83539 0.16461 1.00000
  Hg1 Hg 0.25820 0.08791 0.42770 1.00000
  Hg2 Hg 0.74180 0.57230 0.91209 1.00000
  Hg3 Hg 0.76344 0.26391 0.26391 1.00000
  Hg4 Hg 0.23656 0.73609 0.73609 1.00000
  Hg5 Hg 0.25820 0.42770 0.08791 1.00000
  Hg6 Hg 0.74180 0.91209 0.57230 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
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