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Nd2Th

Alexandria ALEX

Alex-ID: agm008062828 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Th
Alex-ID
agm008062828
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.95
ų
Cell a
7.0175
Å
Cell b
7.0175
Å
Cell c
8.7339
Å
α angle
74.76
°
β angle
74.76
°
γ angle
30.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Th
Nd
4.00 · 66.7%
Th
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
0.0624
eV/atom
Corrected total energy
-33.5596
eV
Raw total energy
-33.5596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
9.7627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_73_spg12

Decomposition

Th Nd

Computed at

2024-07-11 01:06:07.065741

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: agm008062828).

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 agm008062828
data_agm008062828
_cell_length_a     7.01750
_cell_length_b     7.01750
_cell_length_c     8.73394
_cell_angle_alpha  74.76483
_cell_angle_beta   74.76483
_cell_angle_gamma  30.00141
_cell_volume       206.95049
_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
  Nd1 Nd 0.02382 0.02382 0.70739 1.00000
  Nd2 Nd 0.97618 0.97618 0.29261 1.00000
  Nd3 Nd 0.69815 0.69815 0.35214 1.00000
  Nd4 Nd 0.30185 0.30185 0.64786 1.00000
  Th1 Th 0.64220 0.64220 0.96907 1.00000
  Th2 Th 0.35780 0.35780 0.03093 1.00000
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