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Tb3Nd5Er3

Alexandria ALEX

Alex-ID: agm005686038 · Space group: P-62m (#189)

Basic Information

Formula
Tb3Nd5Er3
Alex-ID
agm005686038
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
382.43
ų
Cell a
3.4592
Å
Cell b
11.2985
Å
Cell c
11.2985
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nd5Er3
Tb
3.00 · 27.3%
Nd
5.00 · 45.5%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3219
eV/atom
Formation energy
0.3180
eV/atom
Corrected total energy
-47.9489
eV
Raw total energy
-47.9489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0558
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

Tb(NdEr3)2 Tb5Nd3 Nd

Computed at

2023-06-24 09:11:05.793143

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: agm005686038).

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 agm005686038
data_agm005686038
_cell_length_a     3.45919
_cell_length_b     11.29853
_cell_length_c     11.29849
_cell_angle_alpha  119.99957
_cell_angle_beta   90.00228
_cell_angle_gamma  89.99840
_cell_volume       382.42710
_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 1.00000 0.59612 1.00000 1.00000
  Tb2 Tb 0.00000 1.00000 0.59613 1.00000
  Tb3 Tb 1.00000 0.40387 0.40387 1.00000
  Nd1 Nd 0.50000 0.66667 0.33333 1.00000
  Nd2 Nd 0.50000 0.33333 0.66667 1.00000
  Nd3 Nd 0.50001 0.33821 0.00000 1.00000
  Nd4 Nd 0.50000 0.66180 0.66180 1.00000
  Nd5 Nd 0.49999 0.00000 0.33821 1.00000
  Er1 Er 0.49999 0.84083 0.00000 1.00000
  Er2 Er 0.50000 0.15917 0.15918 1.00000
  Er3 Er 0.50001 0.00000 0.84083 1.00000
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