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NdTh2Al9

Alexandria ALEX

Alex-ID: agm003540698 · Space group: R-3m (#166)

Basic Information

Formula
NdTh2Al9
Alex-ID
agm003540698
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
248.65
ų
Cell a
5.6851
Å
Cell b
5.6851
Å
Cell c
9.4705
Å
α angle
72.53
°
β angle
72.53
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTh2Al9
Nd
1.00 · 8.3%
Th
2.00 · 16.7%
Al
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0889
eV/atom
Formation energy
-0.3319
eV/atom
Corrected total energy
-57.3095
eV
Raw total energy
-57.3095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

ThAl3 NdThAl6

Computed at

2022-03-22 16:04:04.111300

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: agm003540698).

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 agm003540698
data_agm003540698
_cell_length_a     5.68511
_cell_length_b     5.68511
_cell_length_c     9.47048
_cell_angle_alpha  72.53345
_cell_angle_beta   72.53345
_cell_angle_gamma  60.00000
_cell_volume       248.65204
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.85757 0.85757 0.42729 1.00000
  Th2 Th 0.14243 0.14243 0.57271 1.00000
  Al1 Al 0.66483 0.66483 0.00552 1.00000
  Al2 Al 0.33517 0.33517 0.99448 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Al4 Al 0.41358 0.41358 0.24883 1.00000
  Al5 Al 0.92400 0.41358 0.24883 1.00000
  Al6 Al 0.41358 0.92400 0.24883 1.00000
  Al7 Al 0.58642 0.58642 0.75117 1.00000
  Al8 Al 0.58642 0.07600 0.75117 1.00000
  Al9 Al 0.07600 0.58642 0.75117 1.00000
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