Navigation

HEAS Data Platform · Materials Science Database

Tb2Pr3Hg4

Alexandria ALEX

Alex-ID: agm003336634 · Space group: Cmce (#64)

Basic Information

Formula
Tb2Pr3Hg4
Alex-ID
agm003336634
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
544.16
ų
Cell a
6.9330
Å
Cell b
8.0787
Å
Cell c
10.3154
Å
α angle
90.00
°
β angle
109.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr3Hg4
Tb
4.00 · 22.2%
Pr
6.00 · 33.3%
Hg
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1603
eV/atom
Formation energy
-0.2457
eV/atom
Corrected total energy
-54.5428
eV
Raw total energy
-54.5428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6525
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Tb2Hg PrHg

Computed at

2022-01-30 01:45:01.280356

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: agm003336634).

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 agm003336634
data_agm003336634
_cell_length_a     6.93300
_cell_length_b     8.07873
_cell_length_c     10.31539
_cell_angle_alpha  90.00000
_cell_angle_beta   109.63647
_cell_angle_gamma  90.00000
_cell_volume       544.16335
_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 0.09296 0.58487 0.18591 1.00000
  Tb2 Tb 0.90704 0.41513 0.81409 1.00000
  Tb3 Tb 0.40704 0.08487 0.81409 1.00000
  Tb4 Tb 0.59296 0.91513 0.18591 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.51009 0.75000 0.52017 1.00000
  Pr4 Pr 0.98991 0.25000 0.47983 1.00000
  Pr5 Pr 0.48991 0.25000 0.47983 1.00000
  Pr6 Pr 0.01009 0.75000 0.52017 1.00000
  Hg1 Hg 0.67560 0.75000 0.85119 1.00000
  Hg2 Hg 0.82440 0.25000 0.14881 1.00000
  Hg3 Hg 0.32440 0.25000 0.14881 1.00000
  Hg4 Hg 0.17560 0.75000 0.85119 1.00000
  Hg5 Hg 0.15792 0.95993 0.31584 1.00000
  Hg6 Hg 0.84208 0.04007 0.68416 1.00000
  Hg7 Hg 0.34208 0.45993 0.68416 1.00000
  Hg8 Hg 0.65792 0.54007 0.31584 1.00000
Get direct link