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Nd5Y5Th2

Alexandria ALEX

Alex-ID: agm005644387 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Y5Th2
Alex-ID
agm005644387
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.58
ų
Cell a
5.1086
Å
Cell b
10.8641
Å
Cell c
8.0960
Å
α angle
98.32
°
β angle
71.61
°
γ angle
76.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Y5Th2
Nd
5.00 · 41.7%
Y
5.00 · 41.7%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
0.0335
eV/atom
Corrected total energy
-70.6200
eV
Raw total energy
-70.6200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
17.0672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Y2Th3 Nd NdY2

Computed at

2023-06-19 13:43:46.391817

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: agm005644387).

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 agm005644387
data_agm005644387
_cell_length_a     5.10858
_cell_length_b     10.86408
_cell_length_c     8.09597
_cell_angle_alpha  98.32203
_cell_angle_beta   71.60892
_cell_angle_gamma  76.40168
_cell_volume       402.58251
_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 0.66565 0.25318 0.41553 1.00000
  Nd2 Nd 0.99466 0.25586 0.75481 1.00000
  Nd3 Nd 0.00534 0.74414 0.24519 1.00000
  Nd4 Nd 0.33435 0.74682 0.58447 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.67032 0.74397 0.91539 1.00000
  Y3 Y 0.33464 0.99806 0.33267 1.00000
  Y4 Y 0.66536 0.00194 0.66733 1.00000
  Y5 Y 0.32968 0.25603 0.08461 1.00000
  Th1 Th 0.32964 0.50111 0.83961 1.00000
  Th2 Th 0.67036 0.49889 0.16039 1.00000
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