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Tb9Nd2Th

Alexandria ALEX

Alex-ID: agm005903752 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb9Nd2Th
Alex-ID
agm005903752
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
389.38
ų
Cell a
5.0631
Å
Cell b
5.0631
Å
Cell c
15.1897
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb9Nd2Th
Tb
9.00 · 75.0%
Nd
2.00 · 16.7%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
0.0251
eV/atom
Corrected total energy
-58.3564
eV
Raw total energy
-58.3564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6414
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

Tb5Nd Tb5Nd3 Tb2Th

Computed at

2023-07-24 11:59:58.353044

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: agm005903752).

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 agm005903752
data_agm005903752
_cell_length_a     5.06306
_cell_length_b     5.06306
_cell_length_c     15.18965
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       389.38010
_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 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.33331 1.00000
  Tb3 Tb 0.50000 0.50000 0.66669 1.00000
  Tb4 Tb 0.50000 0.00000 0.16312 1.00000
  Tb5 Tb 0.50000 0.00000 0.50000 1.00000
  Tb6 Tb 0.50000 0.00000 0.83688 1.00000
  Tb7 Tb 0.00000 0.50000 0.16312 1.00000
  Tb8 Tb 0.00000 0.50000 0.50000 1.00000
  Tb9 Tb 0.00000 0.50000 0.83688 1.00000
  Nd1 Nd 0.00000 0.00000 0.33222 1.00000
  Nd2 Nd 0.00000 0.00000 0.66778 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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