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Nd3YTh2

Alexandria ALEX

Alex-ID: agm005691886 · Space group: Cmcm (#63)

Basic Information

Formula
Nd3YTh2
Alex-ID
agm005691886
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
410.45
ų
Cell a
6.6891
Å
Cell b
6.9563
Å
Cell c
9.4800
Å
α angle
111.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3YTh2
Nd
6.00 · 50.0%
Y
2.00 · 16.7%
Th
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1759
eV/atom
Formation energy
0.1699
eV/atom
Corrected total energy
-69.2106
eV
Raw total energy
-69.2106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
16.3866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_678_spg63

Decomposition

Y2Th3 Nd Th

Computed at

2023-08-29 23:34:07.841117

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: agm005691886).

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 agm005691886
data_agm005691886
_cell_length_a     6.68912
_cell_length_b     6.95633
_cell_length_c     9.47996
_cell_angle_alpha  111.49241
_cell_angle_beta   90.00012
_cell_angle_gamma  89.99963
_cell_volume       410.44611
_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 0.75000 0.85323 0.70617 1.00000
  Nd2 Nd 0.25000 0.14677 0.29384 1.00000
  Nd3 Nd 0.75000 0.92147 0.34654 1.00000
  Nd4 Nd 0.25000 0.07853 0.65347 1.00000
  Nd5 Nd 0.75000 0.42493 0.34673 1.00000
  Nd6 Nd 0.25000 0.57507 0.65328 1.00000
  Y1 Y 0.75000 0.35368 0.70711 1.00000
  Y2 Y 0.25000 0.64633 0.29290 1.00000
  Th1 Th 0.00001 0.74723 0.99995 1.00000
  Th2 Th 0.50002 0.25276 0.00004 1.00000
  Th3 Th 0.99999 0.25276 0.00004 1.00000
  Th4 Th 0.49999 0.74723 0.99995 1.00000
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