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TbNd5Er12

Alexandria ALEX

Alex-ID: agm013801737 · Space group: Cm (#8)

Basic Information

Formula
TbNd5Er12
Alex-ID
agm013801737
Elements
3
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
574.61
ų
Cell a
10.1899
Å
Cell b
10.1899
Å
Cell c
6.2077
Å
α angle
84.23
°
β angle
95.77
°
γ angle
116.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd5Er12
Tb
1.00 · 5.6%
Nd
5.00 · 27.8%
Er
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
0.0075
eV/atom
Corrected total energy
-83.1139
eV
Raw total energy
-83.1138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
24.1471
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5C12_31_spg65

Decomposition

NdEr2 Tb(NdEr3)2

Computed at

2025-03-01 08:33:56

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: agm013801737).

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 agm013801737
data_agm013801737
_cell_length_a     10.18993
_cell_length_b     10.18993
_cell_length_c     6.20767
_cell_angle_alpha  84.22730
_cell_angle_beta   95.77270
_cell_angle_gamma  116.13154
_cell_volume       574.60740
_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 0.00065 0.99935 0.89330 1.00000
  Nd1 Nd 0.50053 0.49947 0.39401 1.00000
  Nd2 Nd 0.83432 0.16568 0.50114 1.00000
  Nd3 Nd 0.16541 0.83459 0.60639 1.00000
  Nd4 Nd 0.33314 0.66686 0.99964 1.00000
  Nd5 Nd 0.66598 0.33402 0.10795 1.00000
  Er1 Er 0.16718 0.16716 0.38747 1.00000
  Er2 Er 0.83284 0.83282 0.38747 1.00000
  Er3 Er 0.33077 0.33070 0.88771 1.00000
  Er4 Er 0.66930 0.66923 0.88771 1.00000
  Er5 Er 0.66660 0.99815 0.99995 1.00000
  Er6 Er 0.00185 0.33340 0.99995 1.00000
  Er7 Er 0.99832 0.66632 0.11134 1.00000
  Er8 Er 0.33368 0.00168 0.11134 1.00000
  Er9 Er 0.49830 0.16478 0.61247 1.00000
  Er10 Er 0.16444 0.49798 0.49970 1.00000
  Er11 Er 0.83522 0.50170 0.61247 1.00000
  Er12 Er 0.50202 0.83556 0.49970 1.00000
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