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TbPrTmHg3

Alexandria ALEX

Alex-ID: agm047390743 · Space group: P2_1/m (#11)

Basic Information

Formula
TbPrTmHg3
Alex-ID
agm047390743
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
320.31
ų
Cell a
6.5620
Å
Cell b
5.3058
Å
Cell c
9.1999
Å
α angle
90.00
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPrTmHg3
Tb
2.00 · 16.7%
Pr
2.00 · 16.7%
Tm
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.4314
eV/atom
Corrected total energy
-35.1182
eV
Raw total energy
-35.1182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.0070
Total magnetisation
1.3106
μB

Additional Information

Prototype ID

ABCD3_61_spg11

Decomposition

PrTmHg2 TbHg

Computed at

2025-03-02 02:02:15

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: agm047390743).

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 agm047390743
data_agm047390743
_cell_length_a     6.56201
_cell_length_b     5.30580
_cell_length_c     9.19991
_cell_angle_alpha  90.00000
_cell_angle_beta   90.01510
_cell_angle_gamma  90.00000
_cell_volume       320.31075
_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 0.15717 0.25000 0.41627 1.00000
  Tb2 Tb 0.84283 0.75000 0.58373 1.00000
  Pr1 Pr 0.50153 0.25000 0.75094 1.00000
  Pr2 Pr 0.49847 0.75000 0.24906 1.00000
  Tm1 Tm 0.15962 0.75000 0.91734 1.00000
  Tm2 Tm 0.84038 0.25000 0.08266 1.00000
  Hg1 Hg 0.31989 0.25000 0.08129 1.00000
  Hg2 Hg 0.32653 0.75000 0.58528 1.00000
  Hg3 Hg 0.99695 0.75000 0.24448 1.00000
  Hg4 Hg 0.68011 0.75000 0.91871 1.00000
  Hg5 Hg 0.00305 0.25000 0.75552 1.00000
  Hg6 Hg 0.67347 0.25000 0.41472 1.00000
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