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Tb3Nd3Er8

Alexandria ALEX

Alex-ID: agm005692641 · Space group: Immm (#71)

Basic Information

Formula
Tb3Nd3Er8
Alex-ID
agm005692641
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
454.61
ų
Cell a
5.6294
Å
Cell b
9.6553
Å
Cell c
9.6553
Å
α angle
102.10
°
β angle
73.05
°
γ angle
73.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nd3Er8
Tb
3.00 · 21.4%
Nd
3.00 · 21.4%
Er
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
0.1106
eV/atom
Corrected total energy
-63.1688
eV
Raw total energy
-63.1688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
22.4097
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Tb2NdEr6 Tb(NdEr3)2 Tb5Nd3

Computed at

2023-06-29 10:41:18.271836

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: agm005692641).

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 agm005692641
data_agm005692641
_cell_length_a     5.62938
_cell_length_b     9.65534
_cell_length_c     9.65534
_cell_angle_alpha  102.10297
_cell_angle_beta   73.04874
_cell_angle_gamma  73.04876
_cell_volume       454.60733
_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 0.79693 0.20322 0.20322 1.00000
  Tb3 Tb 0.20307 0.79678 0.79678 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.81550 0.18450 1.00000
  Nd3 Nd 1.00000 0.18450 0.81550 1.00000
  Er1 Er 0.66083 0.11871 0.55946 1.00000
  Er2 Er 0.33917 0.88129 0.44054 1.00000
  Er3 Er 0.66083 0.55946 0.11871 1.00000
  Er4 Er 0.33917 0.44054 0.88129 1.00000
  Er5 Er 0.84206 0.76073 0.55544 1.00000
  Er6 Er 0.15794 0.23927 0.44456 1.00000
  Er7 Er 0.84206 0.55544 0.76073 1.00000
  Er8 Er 0.15794 0.44456 0.23927 1.00000
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