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TbNd7Er4

Alexandria ALEX

Alex-ID: agm003669955 · Space group: C2/m (#12)

Basic Information

Formula
TbNd7Er4
Alex-ID
agm003669955
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.99
ų
Cell a
6.0023
Å
Cell b
9.7413
Å
Cell c
8.6193
Å
α angle
61.50
°
β angle
69.62
°
γ angle
72.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd7Er4
Tb
1.00 · 8.3%
Nd
7.00 · 58.3%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2194
eV/atom
Formation energy
0.2164
eV/atom
Corrected total energy
-53.6930
eV
Raw total energy
-53.6930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
19.2114
Total magnetisation
0.1321
μB

Additional Information

Prototype ID

AB4C7_93_spg12

Decomposition

Tb(NdEr3)2 Tb5Nd3 Nd

Computed at

2022-04-20 12:37:01.864539

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: agm003669955).

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 agm003669955
data_agm003669955
_cell_length_a     6.00225
_cell_length_b     9.74131
_cell_length_c     8.61932
_cell_angle_alpha  61.50461
_cell_angle_beta   69.62359
_cell_angle_gamma  72.05629
_cell_volume       408.99042
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.78775 0.88454 0.53996 1.00000
  Nd2 Nd 0.21225 0.11546 0.46004 1.00000
  Nd3 Nd 0.08552 0.55125 0.27771 1.00000
  Nd4 Nd 0.91448 0.44875 0.72229 1.00000
  Nd5 Nd 0.21288 0.76110 0.81314 1.00000
  Nd6 Nd 0.50000 0.00000 0.00000 1.00000
  Nd7 Nd 0.78712 0.23890 0.18686 1.00000
  Er1 Er 0.57041 0.30165 0.55752 1.00000
  Er2 Er 0.42959 0.69835 0.44248 1.00000
  Er3 Er 0.66988 0.61780 0.04243 1.00000
  Er4 Er 0.33012 0.38220 0.95757 1.00000
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