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Tb5Nd5Er2

Alexandria ALEX

Alex-ID: agm005646279 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Nd5Er2
Alex-ID
agm005646279
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.58
ų
Cell a
5.0892
Å
Cell b
8.0544
Å
Cell c
10.8152
Å
α angle
72.65
°
β angle
76.39
°
γ angle
71.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Nd5Er2
Tb
5.00 · 41.7%
Nd
5.00 · 41.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
0.0207
eV/atom
Corrected total energy
-55.9008
eV
Raw total energy
-55.9008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
17.4176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Tb(NdEr3)2 Tb5Nd3 Nd

Computed at

2023-06-19 04:18:42.941926

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: agm005646279).

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 agm005646279
data_agm005646279
_cell_length_a     5.08923
_cell_length_b     8.05443
_cell_length_c     10.81520
_cell_angle_alpha  72.65181
_cell_angle_beta   76.39186
_cell_angle_gamma  71.58320
_cell_volume       396.58352
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.33276 0.33408 0.00040 1.00000
  Tb3 Tb 0.41835 0.91421 0.24909 1.00000
  Tb4 Tb 0.58165 0.08579 0.75091 1.00000
  Tb5 Tb 0.66724 0.66592 0.99960 1.00000
  Nd1 Nd 0.83529 0.83039 0.49903 1.00000
  Nd2 Nd 0.25096 0.74735 0.75073 1.00000
  Nd3 Nd 0.74904 0.25265 0.24927 1.00000
  Nd4 Nd 0.16471 0.16961 0.50097 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.91654 0.41475 0.75218 1.00000
  Er2 Er 0.08346 0.58525 0.24782 1.00000
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