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Nd2Y3Th

Alexandria ALEX

Alex-ID: agm034660195 · Space group: Cmcm (#63)

Basic Information

Formula
Nd2Y3Th
Alex-ID
agm034660195
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
399.34
ų
Cell a
8.0937
Å
Cell b
8.0937
Å
Cell c
10.1658
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y3Th
Nd
4.00 · 33.3%
Y
6.00 · 50.0%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
0.0368
eV/atom
Corrected total energy
-72.2707
eV
Raw total energy
-72.2707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
18.3400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1773_spg15

Decomposition

Y2Th3 Nd NdY2

Computed at

2025-04-14 14:32:05

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: agm034660195).

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 agm034660195
data_agm034660195
_cell_length_a     8.09374
_cell_length_b     8.09374
_cell_length_c     10.16578
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.15407
_cell_volume       399.34454
_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
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.49573 0.50427 0.25000 1.00000
  Nd4 Nd 0.50427 0.49573 0.75000 1.00000
  Y1 Y 0.33084 0.66916 0.00323 1.00000
  Y2 Y 0.82990 0.17010 0.75000 1.00000
  Y3 Y 0.33084 0.66916 0.49677 1.00000
  Y4 Y 0.17010 0.82990 0.25000 1.00000
  Y5 Y 0.66916 0.33084 0.99677 1.00000
  Y6 Y 0.66916 0.33084 0.50323 1.00000
  Th1 Th 0.83083 0.16917 0.25000 1.00000
  Th2 Th 0.16917 0.83083 0.75000 1.00000
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