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Nd(Y2Th)2

Alexandria ALEX

Alex-ID: agm005908043 · Space group: C2/m (#12)

Basic Information

Formula
Nd(Y2Th)2
Alex-ID
agm005908043
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.51
ų
Cell a
3.5332
Å
Cell b
9.5510
Å
Cell c
8.8142
Å
α angle
121.97
°
β angle
78.49
°
γ angle
111.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Y2Th)2
Nd
1.00 · 14.3%
Y
4.00 · 57.1%
Th
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
0.0858
eV/atom
Corrected total energy
-44.8686
eV
Raw total energy
-44.8686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2774_spg12

Decomposition

Y2Th Y2Th3 NdY2

Computed at

2023-10-16 14:13:21

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: agm005908043).

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 agm005908043
data_agm005908043
_cell_length_a     3.53318
_cell_length_b     9.55102
_cell_length_c     8.81418
_cell_angle_alpha  121.97464
_cell_angle_beta   78.48843
_cell_angle_gamma  111.65182
_cell_volume       234.50641
_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
  Y1 Y 0.41084 0.70519 0.58693 1.00000
  Y2 Y 0.80240 0.15484 0.70708 1.00000
  Y3 Y 0.58916 0.29481 0.41307 1.00000
  Y4 Y 0.19760 0.84516 0.29292 1.00000
  Th1 Th 0.36752 0.43529 0.13639 1.00000
  Th2 Th 0.63248 0.56471 0.86361 1.00000
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