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Tb6Nd5Th2

Alexandria ALEX

Alex-ID: agm005665017 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Tb6Nd5Th2
Alex-ID
agm005665017
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
882.89
ų
Cell a
3.6067
Å
Cell b
11.6111
Å
Cell c
21.0823
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Nd5Th2
Tb
12.00 · 46.2%
Nd
10.00 · 38.5%
Th
4.00 · 15.4%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
0.1114
eV/atom
Corrected total energy
-130.1052
eV
Raw total energy
-130.1052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.3967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Tb5Nd3 Tb2Th3 Nd

Computed at

2023-06-20 08:08:22.092217

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: agm005665017).

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 agm005665017
data_agm005665017
_cell_length_a     3.60675
_cell_length_b     11.61111
_cell_length_c     21.08230
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       882.89147
_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 0.06270 0.35216 1.00000
  Tb2 Tb 0.00000 0.93730 0.64784 1.00000
  Tb3 Tb 0.00000 0.56270 0.14784 1.00000
  Tb4 Tb 0.00000 0.43730 0.85216 1.00000
  Tb5 Tb 0.50000 0.31390 0.12387 1.00000
  Tb6 Tb 0.50000 0.68610 0.87613 1.00000
  Tb7 Tb 0.50000 0.81390 0.37613 1.00000
  Tb8 Tb 0.50000 0.18610 0.62387 1.00000
  Tb9 Tb 0.00000 0.58105 0.43774 1.00000
  Tb10 Tb 0.00000 0.41895 0.56226 1.00000
  Tb11 Tb 0.00000 0.08105 0.06226 1.00000
  Tb12 Tb 0.00000 0.91895 0.93774 1.00000
  Nd1 Nd 0.50000 0.30893 0.42120 1.00000
  Nd2 Nd 0.50000 0.69107 0.57880 1.00000
  Nd3 Nd 0.50000 0.80893 0.07879 1.00000
  Nd4 Nd 0.50000 0.19107 0.92121 1.00000
  Nd5 Nd 0.50000 0.56290 0.29439 1.00000
  Nd6 Nd 0.50000 0.43710 0.70561 1.00000
  Nd7 Nd 0.50000 0.06290 0.20561 1.00000
  Nd8 Nd 0.50000 0.93710 0.79439 1.00000
  Nd9 Nd 0.50000 0.50000 0.00000 1.00000
  Nd10 Nd 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.30914 0.26440 1.00000
  Th2 Th 0.00000 0.69086 0.73560 1.00000
  Th3 Th 0.00000 0.80914 0.23560 1.00000
  Th4 Th 0.00000 0.19086 0.76440 1.00000
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