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Tb2Nd2Th5

Alexandria ALEX

Alex-ID: agm009715696 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Tb2Nd2Th5
Alex-ID
agm009715696
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
295.06
ų
Cell a
6.2373
Å
Cell b
6.2183
Å
Cell c
8.0205
Å
α angle
75.01
°
β angle
82.75
°
γ angle
80.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd2Th5
Tb
2.00 · 22.2%
Nd
2.00 · 22.2%
Th
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
0.0660
eV/atom
Corrected total energy
-55.3269
eV
Raw total energy
-55.3269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
13.6504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_199_spg12

Decomposition

Tb2Th3 Th Nd

Computed at

2024-07-11 00:55:43.801715

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: agm009715696).

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 agm009715696
data_agm009715696
_cell_length_a     6.23735
_cell_length_b     6.21827
_cell_length_c     8.02047
_cell_angle_alpha  75.00558
_cell_angle_beta   82.74754
_cell_angle_gamma  80.27937
_cell_volume       295.05624
_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 0.78398 0.89011 0.44116 1.00000
  Tb2 Tb 0.21602 0.10989 0.55884 1.00000
  Nd1 Nd 0.55744 0.77728 0.88910 1.00000
  Nd2 Nd 0.44256 0.22272 0.11090 1.00000
  Th1 Th 0.67044 0.34213 0.66180 1.00000
  Th2 Th 0.32956 0.65787 0.33820 1.00000
  Th3 Th 0.88941 0.45130 0.22432 1.00000
  Th4 Th 0.11059 0.54870 0.77568 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
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