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Nd4Y4Th

Alexandria ALEX

Alex-ID: agm003596485 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd4Y4Th
Alex-ID
agm003596485
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
302.50
ų
Cell a
5.1151
Å
Cell b
8.1043
Å
Cell c
8.1043
Å
α angle
84.28
°
β angle
71.60
°
γ angle
71.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Y4Th
Nd
4.00 · 44.4%
Y
4.00 · 44.4%
Th
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
0.0296
eV/atom
Corrected total energy
-52.0973
eV
Raw total energy
-52.0973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
13.4474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

Y2Th3 Nd NdY2

Computed at

2022-04-06 01:53:11.002939

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: agm003596485).

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 agm003596485
data_agm003596485
_cell_length_a     5.11510
_cell_length_b     8.10431
_cell_length_c     8.10431
_cell_angle_alpha  84.28444
_cell_angle_beta   71.60424
_cell_angle_gamma  71.60424
_cell_volume       302.50090
_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 0.67045 0.32947 0.32963 1.00000
  Nd2 Nd 0.32955 0.67053 0.67037 1.00000
  Nd3 Nd 0.00008 0.67037 0.32947 1.00000
  Nd4 Nd 0.99992 0.32963 0.67053 1.00000
  Y1 Y 0.66332 0.67330 0.00007 1.00000
  Y2 Y 0.33668 0.32670 0.99993 1.00000
  Y3 Y 0.66339 0.99993 0.67330 1.00000
  Y4 Y 0.33661 0.00007 0.32670 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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