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Tb5Nd3Hg2

Alexandria ALEX

Alex-ID: agm003345152 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Tb5Nd3Hg2
Alex-ID
agm003345152
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
659.11
ų
Cell a
6.7896
Å
Cell b
10.4224
Å
Cell c
10.4224
Å
α angle
85.09
°
β angle
70.99
°
γ angle
70.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Nd3Hg2
Tb
10.00 · 50.0%
Nd
6.00 · 30.0%
Hg
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2410
eV/atom
Formation energy
0.0383
eV/atom
Corrected total energy
-75.6346
eV
Raw total energy
-75.6346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
22.1809
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C5_91_spg72

Decomposition

Tb5Nd3 Tb2Hg Nd

Computed at

2022-02-02 11:11:59.332744

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: agm003345152).

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 agm003345152
data_agm003345152
_cell_length_a     6.78962
_cell_length_b     10.42243
_cell_length_c     10.42243
_cell_angle_alpha  85.09017
_cell_angle_beta   70.99074
_cell_angle_gamma  70.99071
_cell_volume       659.11366
_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 0.25000 0.50000 0.50000 1.00000
  Tb2 Tb 0.75000 0.50000 0.50000 1.00000
  Tb3 Tb 0.51905 0.73095 0.73095 1.00000
  Tb4 Tb 0.98095 0.26905 0.26905 1.00000
  Tb5 Tb 0.48095 0.26905 0.26905 1.00000
  Tb6 Tb 0.01905 0.73095 0.73095 1.00000
  Tb7 Tb 0.08767 0.59190 0.23276 1.00000
  Tb8 Tb 0.91233 0.40810 0.76724 1.00000
  Tb9 Tb 0.58767 0.23276 0.59190 1.00000
  Tb10 Tb 0.41233 0.76724 0.40810 1.00000
  Nd1 Nd 0.25000 0.00000 0.00000 1.00000
  Nd2 Nd 0.75000 0.00000 0.00000 1.00000
  Nd3 Nd 0.34992 0.37508 0.92507 1.00000
  Nd4 Nd 0.65008 0.62492 0.07493 1.00000
  Nd5 Nd 0.84992 0.92507 0.37508 1.00000
  Nd6 Nd 0.15008 0.07493 0.62492 1.00000
  Hg1 Hg 0.14070 0.73385 0.98475 1.00000
  Hg2 Hg 0.85930 0.26615 0.01525 1.00000
  Hg3 Hg 0.64070 0.98475 0.73385 1.00000
  Hg4 Hg 0.35930 0.01525 0.26615 1.00000
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