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TbNd

Alexandria ALEX

Alex-ID: agm019328835 · Space group: P2/m (#10)

Basic Information

Formula
TbNd
Alex-ID
agm019328835
Elements
2
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
402.81
ų
Cell a
7.2370
Å
Cell b
5.1237
Å
Cell c
10.8633
Å
α angle
90.00
°
β angle
89.85
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
0.0190
eV/atom
Corrected total energy
-56.2001
eV
Raw total energy
-56.2001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
16.1019
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_12160_spg10

Decomposition

Tb5Nd3 Nd

Computed at

2025-04-15 07:08:51

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: agm019328835).

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 agm019328835
data_agm019328835
_cell_length_a     7.23704
_cell_length_b     5.12370
_cell_length_c     10.86326
_cell_angle_alpha  90.00000
_cell_angle_beta   89.85300
_cell_angle_gamma  90.00000
_cell_volume       402.81256
_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 0.99987 0.00000 0.66847 1.00000
  Tb2 Tb 0.75198 0.50000 0.16558 1.00000
  Tb3 Tb 0.24802 0.50000 0.83442 1.00000
  Tb4 Tb 0.00013 0.00000 0.33153 1.00000
  Tb5 Tb 0.50000 0.00000 0.00000 1.00000
  Tb6 Tb 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.75178 0.50000 0.83614 1.00000
  Nd2 Nd 0.24822 0.50000 0.16386 1.00000
  Nd3 Nd 0.24846 0.50000 0.50100 1.00000
  Nd4 Nd 0.50010 0.00000 0.33048 1.00000
  Nd5 Nd 0.75154 0.50000 0.49900 1.00000
  Nd6 Nd 0.49990 0.00000 0.66952 1.00000
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