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Tb2Nd5Er4

Alexandria ALEX

Alex-ID: agm005648322 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Nd5Er4
Alex-ID
agm005648322
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.48
ų
Cell a
3.5512
Å
Cell b
11.6335
Å
Cell c
9.0202
Å
α angle
93.91
°
β angle
101.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd5Er4
Tb
2.00 · 18.2%
Nd
5.00 · 45.5%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
0.0764
eV/atom
Corrected total energy
-50.5376
eV
Raw total energy
-50.5376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_643_spg12

Decomposition

Tb(NdEr3)2 Tb5Nd3 Nd

Computed at

2023-06-22 08:30:15.332018

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: agm005648322).

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 agm005648322
data_agm005648322
_cell_length_a     3.55120
_cell_length_b     11.63350
_cell_length_c     9.02022
_cell_angle_alpha  93.91077
_cell_angle_beta   101.35248
_cell_angle_gamma  89.99984
_cell_volume       364.47523
_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 0.71620 0.35175 0.43240 1.00000
  Tb2 Tb 0.28380 0.64825 0.56760 1.00000
  Nd1 Nd 0.90353 0.46493 0.80706 1.00000
  Nd2 Nd 0.09647 0.53507 0.19294 1.00000
  Nd3 Nd 0.82357 0.92979 0.64713 1.00000
  Nd4 Nd 0.50000 0.00000 0.00000 1.00000
  Nd5 Nd 0.17643 0.07021 0.35287 1.00000
  Er1 Er 0.35978 0.20464 0.71957 1.00000
  Er2 Er 0.96547 0.74047 0.93094 1.00000
  Er3 Er 0.64022 0.79536 0.28043 1.00000
  Er4 Er 0.03453 0.25953 0.06906 1.00000
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