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Tb2Nd2Er3

Alexandria ALEX

Alex-ID: agm017998948 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Nd2Er3
Alex-ID
agm017998948
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
225.59
ų
Cell a
3.5716
Å
Cell b
3.5716
Å
Cell c
17.8644
Å
α angle
84.25
°
β angle
95.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd2Er3
Tb
2.00 · 28.6%
Nd
2.00 · 28.6%
Er
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
0.0254
eV/atom
Corrected total energy
-32.3203
eV
Raw total energy
-32.3203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Tb(NdEr3)2 Tb5Nd3 Nd

Computed at

2025-06-21 01:07:30

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: agm017998948).

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 agm017998948
data_agm017998948
_cell_length_a     3.57164
_cell_length_b     3.57164
_cell_length_c     17.86444
_cell_angle_alpha  84.25325
_cell_angle_beta   95.74683
_cell_angle_gamma  90.00484
_cell_volume       225.59322
_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 0.92964 0.07036 0.85995 1.00000
  Tb2 Tb 0.07036 0.92964 0.14005 1.00000
  Nd1 Nd 0.78741 0.21259 0.57501 1.00000
  Nd2 Nd 0.21259 0.78741 0.42499 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.64007 0.35993 0.27948 1.00000
  Er3 Er 0.35993 0.64007 0.72052 1.00000
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