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Tb7Nd4

Alexandria ALEX

Alex-ID: agm009352335 · Space group: C2/m (#12)

Basic Information

Formula
Tb7Nd4
Alex-ID
agm009352335
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.95
ų
Cell a
6.2336
Å
Cell b
6.2336
Å
Cell c
16.8957
Å
α angle
89.88
°
β angle
89.88
°
γ angle
33.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Nd4
Tb
7.00 · 63.6%
Nd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
0.0178
eV/atom
Corrected total energy
-51.3202
eV
Raw total energy
-51.3202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7_298_spg12

Decomposition

Tb5Nd Tb5Nd3

Computed at

2024-05-14 18:15:33.374306

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: agm009352335).

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 agm009352335
data_agm009352335
_cell_length_a     6.23364
_cell_length_b     6.23364
_cell_length_c     16.89573
_cell_angle_alpha  89.88127
_cell_angle_beta   89.88127
_cell_angle_gamma  33.66613
_cell_volume       363.95281
_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 0.81898 0.81898 0.27356 1.00000
  Tb2 Tb 0.18102 0.18102 0.72644 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.54438 0.54438 0.18231 1.00000
  Tb5 Tb 0.63714 0.63714 0.54542 1.00000
  Tb6 Tb 0.36286 0.36286 0.45458 1.00000
  Tb7 Tb 0.45562 0.45562 0.81769 1.00000
  Nd1 Nd 0.27256 0.27256 0.09160 1.00000
  Nd2 Nd 0.72744 0.72744 0.90840 1.00000
  Nd3 Nd 0.90909 0.90909 0.63632 1.00000
  Nd4 Nd 0.09091 0.09091 0.36368 1.00000
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