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TbPmHg

Alexandria ALEX

Alex-ID: agm017451222 · Space group: Cmcm (#63)

Basic Information

Formula
TbPmHg
Alex-ID
agm017451222
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
175.29
ų
Cell a
8.7051
Å
Cell b
8.7051
Å
Cell c
5.4642
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPmHg
Tb
2.00 · 33.3%
Pm
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.3089
eV/atom
Corrected total energy
-21.3412
eV
Raw total energy
-21.3412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
7.5315
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_679_spg36

Decomposition

Pm2Hg Tb2Hg

Computed at

2025-04-15 20:59:28

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: agm017451222).

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 agm017451222
data_agm017451222
_cell_length_a     8.70509
_cell_length_b     8.70509
_cell_length_c     5.46424
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.95481
_cell_volume       175.29080
_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
  Tb1 Tb 0.27321 0.72679 0.75000 1.00000
  Tb2 Tb 0.72679 0.27321 0.25000 1.00000
  Pm1 Pm 0.41827 0.58173 0.25000 1.00000
  Pm2 Pm 0.58173 0.41827 0.75000 1.00000
  Hg1 Hg 0.92019 0.07981 0.75000 1.00000
  Hg2 Hg 0.07981 0.92019 0.25000 1.00000
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