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Tb3(NdTh2)2

Alexandria ALEX

Alex-ID: agm005674825 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(NdTh2)2
Alex-ID
agm005674825
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.72
ų
Cell a
3.6049
Å
Cell b
9.7713
Å
Cell c
9.5337
Å
α angle
114.97
°
β angle
100.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(NdTh2)2
Tb
3.00 · 33.3%
Nd
2.00 · 22.2%
Th
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
0.0639
eV/atom
Corrected total energy
-52.5560
eV
Raw total energy
-52.5560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_775_spg12

Decomposition

Tb5Nd3 Tb2Th3 Nd

Computed at

2023-06-27 12:01:18.459987

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: agm005674825).

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 agm005674825
data_agm005674825
_cell_length_a     3.60486
_cell_length_b     9.77129
_cell_length_c     9.53370
_cell_angle_alpha  114.97405
_cell_angle_beta   100.89788
_cell_angle_gamma  90.00000
_cell_volume       297.72319
_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 0.85312 0.33358 0.70625 1.00000
  Tb2 Tb 0.14688 0.66642 0.29375 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.66375 0.00017 0.32749 1.00000
  Nd2 Nd 0.33625 0.99983 0.67251 1.00000
  Th1 Th 0.81627 0.65980 0.63255 1.00000
  Th2 Th 0.18373 0.34020 0.36745 1.00000
  Th3 Th 0.47482 0.66270 0.94963 1.00000
  Th4 Th 0.52518 0.33730 0.05037 1.00000
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