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Tb3PrHg4

Alexandria ALEX

Alex-ID: agm047348208 · Space group: Pmmm (#47)

Basic Information

Formula
Tb3PrHg4
Alex-ID
agm047348208
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
214.18
ų
Cell a
3.8001
Å
Cell b
5.3015
Å
Cell c
10.6315
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PrHg4
Tb
3.00 · 37.5%
Pr
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.4409
eV/atom
Corrected total energy
-23.6520
eV
Raw total energy
-23.6520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
8.9178
Total magnetisation
1.2342
μB

Additional Information

Prototype ID

AB3C4_184_spg25

Decomposition

TbPrHg2 TbHg

Computed at

2024-12-11 22:26:39

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: agm047348208).

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 agm047348208
data_agm047348208
_cell_length_a     3.80005
_cell_length_b     5.30151
_cell_length_c     10.63153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.18291
_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 0.00000 0.50000 0.75071 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.00000 0.50000 0.24929 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.24064 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Hg4 Hg 0.50000 0.00000 0.75936 1.00000
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