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Nd5ThSc

Alexandria ALEX

Alex-ID: agm005807606 · Space group: C2/m (#12)

Basic Information

Formula
Nd5ThSc
Alex-ID
agm005807606
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.16
ų
Cell a
10.1635
Å
Cell b
6.2155
Å
Cell c
16.7307
Å
α angle
36.52
°
β angle
24.37
°
γ angle
35.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5ThSc
Nd
5.00 · 71.4%
Th
1.00 · 14.3%
Sc
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2326
eV/atom
Formation energy
0.2326
eV/atom
Corrected total energy
-35.9879
eV
Raw total energy
-35.9879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
10.5106
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC5_1359_spg12

Decomposition

Nd Th Sc

Computed at

2023-07-15 02:43:59.945832

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: agm005807606).

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 agm005807606
data_agm005807606
_cell_length_a     10.16351
_cell_length_b     6.21550
_cell_length_c     16.73074
_cell_angle_alpha  36.52001
_cell_angle_beta   24.37013
_cell_angle_gamma  35.12791
_cell_volume       243.16135
_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 0.64054 0.34457 0.27184 1.00000
  Nd2 Nd 0.80133 0.65441 0.72750 1.00000
  Nd3 Nd 0.50071 0.99949 0.99969 1.00000
  Nd4 Nd 0.19853 0.34515 0.27259 1.00000
  Nd5 Nd 0.35994 0.65517 0.72810 1.00000
  Th1 Th 0.99986 0.00010 0.00006 1.00000
  Sc1 Sc 0.49909 0.50112 0.50023 1.00000
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