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TbNd

Alexandria ALEX

Alex-ID: agm034206508 · Space group: Cmcm (#63)

Basic Information

Formula
TbNd
Alex-ID
agm034206508
Elements
2
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
402.70
ų
Cell a
8.0824
Å
Cell b
8.0824
Å
Cell c
10.2593
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd
Tb
6.00 · 50.0%
Nd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
0.0207
eV/atom
Corrected total energy
-56.1796
eV
Raw total energy
-56.1796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
17.8106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_10744_spg11

Decomposition

Tb5Nd3 Nd

Computed at

2025-04-15 07:09:06

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: agm034206508).

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 agm034206508
data_agm034206508
_cell_length_a     8.08244
_cell_length_b     8.08244
_cell_length_c     10.25925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.06731
_cell_volume       402.70394
_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 0.33220 0.66780 0.99970 1.00000
  Tb2 Tb 0.83283 0.16717 0.75000 1.00000
  Tb3 Tb 0.33220 0.66780 0.50030 1.00000
  Tb4 Tb 0.16717 0.83283 0.25000 1.00000
  Tb5 Tb 0.66780 0.33220 0.00030 1.00000
  Tb6 Tb 0.66780 0.33220 0.49970 1.00000
  Nd1 Nd 0.83207 0.16793 0.25000 1.00000
  Nd2 Nd 0.16793 0.83207 0.75000 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Nd5 Nd 0.50086 0.49914 0.25000 1.00000
  Nd6 Nd 0.49914 0.50086 0.75000 1.00000
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