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Tb5(Nd6Th)2

Alexandria ALEX

Alex-ID: agm005649919 · Space group: C2/m (#12)

Basic Information

Formula
Tb5(Nd6Th)2
Alex-ID
agm005649919
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
657.95
ų
Cell a
9.9605
Å
Cell b
9.5157
Å
Cell c
8.1476
Å
α angle
89.24
°
β angle
90.00
°
γ angle
121.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(Nd6Th)2
Tb
5.00 · 26.3%
Nd
12.00 · 63.2%
Th
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
0.1548
eV/atom
Corrected total energy
-92.3335
eV
Raw total energy
-92.3334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.8435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Tb5Nd3 Tb2Th3 Nd

Computed at

2023-06-26 03:54:35.372405

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: agm005649919).

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 agm005649919
data_agm005649919
_cell_length_a     9.96047
_cell_length_b     9.51571
_cell_length_c     8.14760
_cell_angle_alpha  89.24311
_cell_angle_beta   90.00000
_cell_angle_gamma  121.55857
_cell_volume       657.94906
_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 0.24934 0.49868 0.51969 1.00000
  Tb2 Tb 0.35467 0.70934 0.07446 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.64533 0.29066 0.92554 1.00000
  Tb5 Tb 0.75066 0.50132 0.48031 1.00000
  Nd1 Nd 0.84303 0.68606 0.12257 1.00000
  Nd2 Nd 0.03600 0.62724 0.78770 1.00000
  Nd3 Nd 0.59123 0.62724 0.78770 1.00000
  Nd4 Nd 0.16798 0.78710 0.38333 1.00000
  Nd5 Nd 0.61912 0.78710 0.38333 1.00000
  Nd6 Nd 0.45118 0.90237 0.71756 1.00000
  Nd7 Nd 0.54882 0.09763 0.28244 1.00000
  Nd8 Nd 0.83202 0.21290 0.61667 1.00000
  Nd9 Nd 0.38088 0.21290 0.61667 1.00000
  Nd10 Nd 0.96400 0.37276 0.21230 1.00000
  Nd11 Nd 0.40877 0.37276 0.21230 1.00000
  Nd12 Nd 0.15697 0.31394 0.87743 1.00000
  Th1 Th 0.77228 1.00000 0.00000 1.00000
  Th2 Th 0.22772 0.00000 1.00000 1.00000
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