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Tb3(Nd4Y)2

Alexandria ALEX

Alex-ID: agm010226583 · Space group: P-1 (#2)

Basic Information

Formula
Tb3(Nd4Y)2
Alex-ID
agm010226583
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
442.40
ų
Cell a
6.2985
Å
Cell b
6.3062
Å
Cell c
11.4999
Å
α angle
89.89
°
β angle
100.60
°
γ angle
99.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(Nd4Y)2
Tb
3.00 · 23.1%
Nd
8.00 · 61.5%
Y
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
0.0177
eV/atom
Corrected total energy
-64.7721
eV
Raw total energy
-64.7721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_689_spg12

Decomposition

Tb5Nd3 NdY2 Nd

Computed at

2024-05-05 23:41:44.857579

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: agm010226583).

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 agm010226583
data_agm010226583
_cell_length_a     6.29853
_cell_length_b     6.30619
_cell_length_c     11.49986
_cell_angle_alpha  89.88622
_cell_angle_beta   100.60161
_cell_angle_gamma  99.66999
_cell_volume       442.39789
_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 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.38623 0.23096 0.03898 1.00000
  Tb3 Tb 0.61377 0.76904 0.96102 1.00000
  Nd1 Nd 0.15436 0.69258 0.11470 1.00000
  Nd2 Nd 0.84564 0.30742 0.88530 1.00000
  Nd3 Nd 0.69279 0.61610 0.26963 1.00000
  Nd4 Nd 0.30721 0.38390 0.73037 1.00000
  Nd5 Nd 0.92201 0.15297 0.19305 1.00000
  Nd6 Nd 0.46155 0.07831 0.34701 1.00000
  Nd7 Nd 0.53845 0.92169 0.65299 1.00000
  Nd8 Nd 0.07799 0.84703 0.80695 1.00000
  Y1 Y 0.77037 0.46088 0.57599 1.00000
  Y2 Y 0.22963 0.53912 0.42401 1.00000
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