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Nd(Y5Th2)2

Alexandria ALEX

Alex-ID: agm005997091 · Space group: I4/m (#87)

Basic Information

Formula
Nd(Y5Th2)2
Alex-ID
agm005997091
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
511.81
ų
Cell a
10.8382
Å
Cell b
8.7516
Å
Cell c
8.7516
Å
α angle
67.45
°
β angle
51.74
°
γ angle
51.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Y5Th2)2
Nd
1.00 · 6.7%
Y
10.00 · 66.7%
Th
4.00 · 26.7%

Energy & Stability

Energy above hull
0.3952
eV/atom
Formation energy
0.3831
eV/atom
Corrected total energy
-93.3463
eV
Raw total energy
-93.3463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.8848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_62_spg87

Decomposition

Y2Th NdY2

Computed at

2023-08-08 20:35:54.320562

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: agm005997091).

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 agm005997091
data_agm005997091
_cell_length_a     10.83817
_cell_length_b     8.75156
_cell_length_c     8.75156
_cell_angle_alpha  67.45397
_cell_angle_beta   51.74127
_cell_angle_gamma  51.74126
_cell_volume       511.81446
_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 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.54005 0.32838 0.90543 1.00000
  Y3 Y 0.13157 0.09457 0.32838 1.00000
  Y4 Y 0.55452 0.90543 0.67162 1.00000
  Y5 Y 0.77386 0.67162 0.09457 1.00000
  Y6 Y 0.45995 0.67162 0.09457 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.22614 0.32838 0.90543 1.00000
  Y9 Y 0.44548 0.09457 0.32838 1.00000
  Y10 Y 0.86843 0.90543 0.67162 1.00000
  Th1 Th 0.33888 0.72543 0.59680 1.00000
  Th2 Th 0.93569 0.40320 0.72543 1.00000
  Th3 Th 0.06431 0.59680 0.27457 1.00000
  Th4 Th 0.66112 0.27457 0.40320 1.00000
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