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TbPr2Hg3

Alexandria ALEX

Alex-ID: agm017665117 · Space group: Cmmm (#65)

Basic Information

Formula
TbPr2Hg3
Alex-ID
agm017665117
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
167.52
ų
Cell a
8.5835
Å
Cell b
8.5835
Å
Cell c
3.8104
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr2Hg3
Tb
1.00 · 16.7%
Pr
2.00 · 33.3%
Hg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.4372
eV/atom
Corrected total energy
-17.9064
eV
Raw total energy
-17.9064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.9363
Total magnetisation
1.2796
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

TbPrHg2 PrHg

Computed at

2024-12-09 10:35:06

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: agm017665117).

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 agm017665117
data_agm017665117
_cell_length_a     8.58353
_cell_length_b     8.58353
_cell_length_c     3.81042
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.36487
_cell_volume       167.52270
_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 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.83119 0.16881 0.50000 1.00000
  Pr2 Pr 0.16881 0.83119 0.50000 1.00000
  Hg1 Hg 0.65798 0.34202 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.34202 0.65798 0.00000 1.00000
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