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Tb(Pr2Ni)4

Alexandria ALEX

Alex-ID: agm097553160 · Space group: Pm (#6)

Basic Information

Formula
Tb(Pr2Ni)4
Alex-ID
agm097553160
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
358.65
ų
Cell a
3.7621
Å
Cell b
10.9343
Å
Cell c
10.0851
Å
α angle
59.83
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Pr2Ni)4
Tb
1.00 · 7.7%
Pr
8.00 · 61.5%
Ni
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.1617
eV/atom
Corrected total energy
-68.1418
eV
Raw total energy
-68.1418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2703
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

Pr3Ni PrNi TbNi

Computed at

2025-06-17 10:05:23

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: agm097553160).

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 agm097553160
data_agm097553160
_cell_length_a     3.76207
_cell_length_b     10.93435
_cell_length_c     10.08512
_cell_angle_alpha  59.82745
_cell_angle_beta   90.00841
_cell_angle_gamma  90.01086
_cell_volume       358.65252
_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 0.73106 0.00244 0.04455 1.00000
  Pr1 Pr 0.23085 0.08390 0.30492 1.00000
  Pr2 Pr 0.73080 0.69260 0.99934 1.00000
  Pr3 Pr 0.23073 0.71003 0.66300 1.00000
  Pr4 Pr 0.23065 0.29898 0.69741 1.00000
  Pr5 Pr 0.23070 0.67684 0.33011 1.00000
  Pr6 Pr 0.73031 0.36831 0.35060 1.00000
  Pr7 Pr 0.73059 0.37729 0.95803 1.00000
  Pr8 Pr 0.73120 0.01679 0.65552 1.00000
  Ni1 Ni 0.23112 0.92425 0.90257 1.00000
  Ni2 Ni 0.23059 0.45948 0.10689 1.00000
  Ni3 Ni 0.73058 0.54459 0.58791 1.00000
  Ni4 Ni 0.73081 0.84448 0.39914 1.00000
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