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Nd4Dy3Th4

Alexandria ALEX

Alex-ID: agm005706361 · Space group: Immm (#71)

Basic Information

Formula
Nd4Dy3Th4
Alex-ID
agm005706361
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
375.74
ų
Cell a
3.5207
Å
Cell b
10.4252
Å
Cell c
11.6219
Å
α angle
116.65
°
β angle
98.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Dy3Th4
Nd
4.00 · 36.4%
Dy
3.00 · 27.3%
Th
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2350
eV/atom
Formation energy
0.2254
eV/atom
Corrected total energy
-60.1107
eV
Raw total energy
-60.1107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

DyTh DyTh3 Nd

Computed at

2023-06-29 23:43:25.217842

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: agm005706361).

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 agm005706361
data_agm005706361
_cell_length_a     3.52067
_cell_length_b     10.42515
_cell_length_c     11.62186
_cell_angle_alpha  116.64853
_cell_angle_beta   98.71186
_cell_angle_gamma  90.00000
_cell_volume       375.73729
_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 0.65766 0.47044 0.31529 1.00000
  Nd2 Nd 0.34234 0.15515 0.68471 1.00000
  Nd3 Nd 0.34234 0.52956 0.68471 1.00000
  Nd4 Nd 0.65766 0.84485 0.31529 1.00000
  Dy1 Dy 0.91165 0.91165 0.82329 1.00000
  Dy2 Dy 0.08835 0.08835 0.17671 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.72966 0.22967 0.45934 1.00000
  Th2 Th 0.27034 0.77033 0.54066 1.00000
  Th3 Th 0.50000 0.77535 1.00000 1.00000
  Th4 Th 0.50000 0.22465 0.00000 1.00000
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