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Nd3Y4ThAs8

Alexandria ALEX

Alex-ID: agm088559749 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Y4ThAs8
Alex-ID
agm088559749
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
418.40
ų
Cell a
8.4010
Å
Cell b
8.4010
Å
Cell c
8.4010
Å
α angle
59.91
°
β angle
59.91
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y4ThAs8
Nd
3.00 · 18.8%
Y
4.00 · 25.0%
Th
1.00 · 6.3%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.5310
eV/atom
Corrected total energy
-109.2840
eV
Raw total energy
-109.2840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Nd3ThAs4 YAs

Computed at

2025-03-14 09:59:56

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: agm088559749).

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 agm088559749
data_agm088559749
_cell_length_a     8.40096
_cell_length_b     8.40096
_cell_length_c     8.40096
_cell_angle_alpha  59.91056
_cell_angle_beta   59.91056
_cell_angle_gamma  59.91056
_cell_volume       418.39855
_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 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  As1 As 0.74851 0.25733 0.74851 1.00000
  As2 As 0.25149 0.74267 0.25149 1.00000
  As3 As 0.25733 0.74851 0.74851 1.00000
  As4 As 0.74267 0.25149 0.25149 1.00000
  As5 As 0.74851 0.74851 0.25733 1.00000
  As6 As 0.25149 0.25149 0.74267 1.00000
  As7 As 0.25294 0.25294 0.25294 1.00000
  As8 As 0.74706 0.74706 0.74706 1.00000
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