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TbNd2Ni

Alexandria ALEX

Alex-ID: agm005745488 · Space group: Pnma (#62)

Basic Information

Formula
TbNd2Ni
Alex-ID
agm005745488
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
447.87
ų
Cell a
6.4105
Å
Cell b
6.9974
Å
Cell c
9.9844
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd2Ni
Tb
4.00 · 25.0%
Nd
8.00 · 50.0%
Ni
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-0.1845
eV/atom
Corrected total energy
-82.7953
eV
Raw total energy
-82.7953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0773
eV
DOS at Fermi level
16.1060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7892_spg62

Decomposition

Nd TbNi

Computed at

2023-07-13 01:25:32.961089

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: agm005745488).

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 agm005745488
data_agm005745488
_cell_length_a     6.41052
_cell_length_b     6.99743
_cell_length_c     9.98442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       447.87296
_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 0.65055 0.53566 0.25000 1.00000
  Tb2 Tb 0.84945 0.03566 0.25000 1.00000
  Tb3 Tb 0.34945 0.46434 0.75000 1.00000
  Tb4 Tb 0.15055 0.96434 0.75000 1.00000
  Nd1 Nd 0.17530 0.67852 0.06667 1.00000
  Nd2 Nd 0.32470 0.17852 0.43333 1.00000
  Nd3 Nd 0.82470 0.32148 0.56667 1.00000
  Nd4 Nd 0.67530 0.82148 0.93333 1.00000
  Nd5 Nd 0.82470 0.32148 0.93333 1.00000
  Nd6 Nd 0.67530 0.82148 0.56667 1.00000
  Nd7 Nd 0.17530 0.67852 0.43333 1.00000
  Nd8 Nd 0.32470 0.17852 0.06667 1.00000
  Ni1 Ni 0.05615 0.38543 0.25000 1.00000
  Ni2 Ni 0.44385 0.88543 0.25000 1.00000
  Ni3 Ni 0.94385 0.61457 0.75000 1.00000
  Ni4 Ni 0.55615 0.11457 0.75000 1.00000
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