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Tb9Nd2Y

Alexandria ALEX

Alex-ID: agm017364580 · Space group: P-31m (#162)

Basic Information

Formula
Tb9Nd2Y
Alex-ID
agm017364580
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
389.19
ų
Cell a
6.2264
Å
Cell b
6.2264
Å
Cell c
11.5917
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb9Nd2Y
Tb
9.00 · 75.0%
Nd
2.00 · 16.7%
Y
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
0.0011
eV/atom
Corrected total energy
-57.6856
eV
Raw total energy
-57.6856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
13.8504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_352_spg162

Decomposition

Tb5Y Tb5Nd3 Tb5Nd

Computed at

2024-12-04 17:45:31

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: agm017364580).

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 agm017364580
data_agm017364580
_cell_length_a     6.22645
_cell_length_b     6.22645
_cell_length_c     11.59170
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       389.18688
_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 0.66667 0.33333 0.50000 1.00000
  Tb2 Tb 0.33333 0.66667 0.50000 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.33295 0.00000 0.25219 1.00000
  Tb5 Tb 0.33295 0.33295 0.74781 1.00000
  Tb6 Tb 0.66705 0.00000 0.74781 1.00000
  Tb7 Tb 0.00000 0.33295 0.25219 1.00000
  Tb8 Tb 0.66705 0.66705 0.25219 1.00000
  Tb9 Tb 0.00000 0.66705 0.74781 1.00000
  Nd1 Nd 0.33333 0.66667 0.00000 1.00000
  Nd2 Nd 0.66667 0.33333 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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