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Tb4Nd3Er4

Alexandria ALEX

Alex-ID: agm005698073 · Space group: Immm (#71)

Basic Information

Formula
Tb4Nd3Er4
Alex-ID
agm005698073
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
354.68
ų
Cell a
3.5776
Å
Cell b
5.0395
Å
Cell c
19.9032
Å
α angle
97.28
°
β angle
94.80
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Nd3Er4
Tb
4.00 · 36.4%
Nd
3.00 · 27.3%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
0.0187
eV/atom
Corrected total energy
-50.8924
eV
Raw total energy
-50.8923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Tb2NdEr6 Tb(NdEr3)2 Tb5Nd3

Computed at

2023-07-02 01:30:58.856694

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: agm005698073).

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 agm005698073
data_agm005698073
_cell_length_a     3.57757
_cell_length_b     5.03951
_cell_length_c     19.90315
_cell_angle_alpha  97.27805
_cell_angle_beta   94.79870
_cell_angle_gamma  89.96755
_cell_volume       354.68064
_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 0.54609 0.54496 0.09219 1.00000
  Tb2 Tb 0.45393 0.45506 0.90780 1.00000
  Tb3 Tb 0.81784 0.81670 0.63381 1.00000
  Tb4 Tb 0.18209 0.18333 0.36619 1.00000
  Nd1 Nd 0.63639 0.63635 0.27400 1.00000
  Nd2 Nd 0.36358 0.36367 0.72599 1.00000
  Nd3 Nd 0.00002 0.00002 0.00001 1.00000
  Er1 Er 0.09236 0.08950 0.18219 1.00000
  Er2 Er 0.27151 0.27206 0.54436 1.00000
  Er3 Er 0.72839 0.72797 0.45565 1.00000
  Er4 Er 0.90766 0.91053 0.81781 1.00000
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