Navigation

HEAS Data Platform · Materials Science Database

Tb5Nd7

Alexandria ALEX

Alex-ID: agm003293370 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Nd7
Alex-ID
agm003293370
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
411.44
ų
Cell a
5.8741
Å
Cell b
5.6851
Å
Cell c
14.8316
Å
α angle
101.97
°
β angle
90.00
°
γ angle
121.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Nd7
Tb
5.00 · 41.7%
Nd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1695
eV/atom
Formation energy
0.1665
eV/atom
Corrected total energy
-54.5705
eV
Raw total energy
-54.5705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
19.6300
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A5B7_93_spg166

Decomposition

Tb5Nd3 Nd

Computed at

2022-01-17 05:02:28.105954

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: agm003293370).

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 agm003293370
data_agm003293370
_cell_length_a     5.87410
_cell_length_b     5.68507
_cell_length_c     14.83161
_cell_angle_alpha  101.97424
_cell_angle_beta   90.00000
_cell_angle_gamma  121.10610
_cell_volume       411.44060
_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 0.13841 0.27682 0.43924 1.00000
  Tb2 Tb 0.86159 0.72318 0.56076 1.00000
  Tb3 Tb 0.37420 0.74841 0.20036 1.00000
  Tb4 Tb 0.62580 0.25159 0.79964 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.24200 0.48399 0.67078 1.00000
  Nd2 Nd 0.75800 0.51601 0.32922 1.00000
  Nd3 Nd 0.03710 0.07420 0.21291 1.00000
  Nd4 Nd 0.96290 0.92580 0.78709 1.00000
  Nd5 Nd 0.67993 0.35985 0.08273 1.00000
  Nd6 Nd 0.50000 0.00000 0.50000 1.00000
  Nd7 Nd 0.32007 0.64015 0.91727 1.00000
Get direct link