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TbPr2Hg3

Alexandria ALEX

Alex-ID: agm050883000 · Space group: P2_1/m (#11)

Basic Information

Formula
TbPr2Hg3
Alex-ID
agm050883000
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
335.22
ų
Cell a
6.6130
Å
Cell b
5.3906
Å
Cell c
9.4040
Å
α angle
90.00
°
β angle
90.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr2Hg3
Tb
2.00 · 16.7%
Pr
4.00 · 33.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.4384
eV/atom
Corrected total energy
-35.8266
eV
Raw total energy
-35.8266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
13.5159
Total magnetisation
2.3889
μB

Additional Information

Prototype ID

AB2C3_199_spg63

Decomposition

TbPrHg2 PrHg

Computed at

2024-12-09 10:39:27

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: agm050883000).

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 agm050883000
data_agm050883000
_cell_length_a     6.61301
_cell_length_b     5.39058
_cell_length_c     9.40397
_cell_angle_alpha  90.00000
_cell_angle_beta   90.39537
_cell_angle_gamma  90.00000
_cell_volume       335.22381
_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 0.83250 0.75000 0.41722 1.00000
  Tb2 Tb 0.16750 0.25000 0.58278 1.00000
  Pr1 Pr 0.49157 0.25000 0.25000 1.00000
  Pr2 Pr 0.50843 0.75000 0.75000 1.00000
  Pr3 Pr 0.83895 0.25000 0.91673 1.00000
  Pr4 Pr 0.16105 0.75000 0.08327 1.00000
  Hg1 Hg 0.67535 0.25000 0.57621 1.00000
  Hg2 Hg 0.66507 0.75000 0.09093 1.00000
  Hg3 Hg 0.01044 0.75000 0.73567 1.00000
  Hg4 Hg 0.32465 0.75000 0.42379 1.00000
  Hg5 Hg 0.98956 0.25000 0.26433 1.00000
  Hg6 Hg 0.33493 0.25000 0.90907 1.00000
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