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Tb6Nd5Er

Alexandria ALEX

Alex-ID: agm006118818 · Space group: Immm (#71)

Basic Information

Formula
Tb6Nd5Er
Alex-ID
agm006118818
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
397.79
ų
Cell a
5.1033
Å
Cell b
10.1753
Å
Cell c
9.5398
Å
α angle
122.18
°
β angle
105.48
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Nd5Er
Nd
5.00 · 41.7%
Tb
6.00 · 50.0%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
0.0208
eV/atom
Corrected total energy
-55.9685
eV
Raw total energy
-55.9685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
17.1841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Tb(NdEr3)2 Tb5Nd3 Nd

Computed at

2023-09-02 05:09:16.748854

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: agm006118818).

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 agm006118818
data_agm006118818
_cell_length_a     5.10331
_cell_length_b     10.17532
_cell_length_c     9.53982
_cell_angle_alpha  122.18144
_cell_angle_beta   105.48032
_cell_angle_gamma  90.06060
_cell_volume       397.78703
_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
  Nd1 Nd 0.66522 0.16529 0.33059 1.00000
  Nd2 Nd 0.33330 0.33324 0.66649 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.66670 0.66676 0.33351 1.00000
  Nd5 Nd 0.33478 0.83471 0.66941 1.00000
  Tb1 Tb 0.83386 0.58491 0.66769 1.00000
  Tb2 Tb 0.83377 0.08268 0.66753 1.00000
  Tb3 Tb 0.50006 0.75196 0.00003 1.00000
  Tb4 Tb 0.49994 0.24804 0.99997 1.00000
  Tb5 Tb 0.16623 0.91732 0.33247 1.00000
  Tb6 Tb 0.16614 0.41509 0.33231 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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