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Tb5NdY12

Alexandria ALEX

Alex-ID: agm006056757 · Space group: Cmmm (#65)

Basic Information

Formula
Tb5NdY12
Alex-ID
agm006056757
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
581.23
ų
Cell a
15.1484
Å
Cell b
10.7165
Å
Cell c
5.0547
Å
α angle
90.00
°
β angle
90.00
°
γ angle
45.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5NdY12
Tb
5.00 · 27.8%
Nd
1.00 · 5.6%
Y
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
0.0217
eV/atom
Corrected total energy
-105.0996
eV
Raw total energy
-105.0996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
26.4834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_39_spg65

Decomposition

TbNdY4 Tb5Y Tb2Y7

Computed at

2023-08-11 20:01:10.084389

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: agm006056757).

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 agm006056757
data_agm006056757
_cell_length_a     15.14837
_cell_length_b     10.71648
_cell_length_c     5.05474
_cell_angle_alpha  90.00176
_cell_angle_beta   90.00278
_cell_angle_gamma  45.09874
_cell_volume       581.23117
_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 0.00000 0.50000 1.00000
  Tb2 Tb 0.16770 0.66462 0.50000 1.00000
  Tb3 Tb 0.83230 0.33539 0.50000 1.00000
  Tb4 Tb 0.66647 0.66709 1.00000 1.00000
  Tb5 Tb 0.33354 0.33291 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.83300 0.99999 0.49984 1.00000
  Y2 Y 0.16700 0.00002 0.50016 1.00000
  Y3 Y 0.66583 0.99999 0.99985 1.00000
  Y4 Y 0.33417 0.00001 0.00015 1.00000
  Y5 Y 0.33382 0.66546 0.00007 1.00000
  Y6 Y 0.00073 0.66546 0.99993 1.00000
  Y7 Y 0.99927 0.33455 0.00007 1.00000
  Y8 Y 0.66619 0.33454 0.99993 1.00000
  Y9 Y 0.49936 0.33280 0.49992 1.00000
  Y10 Y 0.83210 0.66728 0.49993 1.00000
  Y11 Y 0.16791 0.33272 0.50007 1.00000
  Y12 Y 0.50065 0.66720 0.50008 1.00000
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