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Nd11Y9Th4

Alexandria ALEX

Alex-ID: agm005723072 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nd11Y9Th4
Alex-ID
agm005723072
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
825.92
ų
Cell a
3.7216
Å
Cell b
15.5111
Å
Cell c
15.5111
Å
α angle
112.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd11Y9Th4
Nd
11.00 · 45.8%
Y
9.00 · 37.5%
Th
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
0.1059
eV/atom
Corrected total energy
-137.8105
eV
Raw total energy
-137.8105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
35.5130
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

Y2Th3 Nd NdY2

Computed at

2023-07-11 14:40:45.023483

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: agm005723072).

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 agm005723072
data_agm005723072
_cell_length_a     3.72158
_cell_length_b     15.51113
_cell_length_c     15.51113
_cell_angle_alpha  112.71903
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       825.92021
_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 0.58928 0.95198 1.00000
  Nd2 Nd 0.00000 0.41072 0.04802 1.00000
  Nd3 Nd 0.00000 0.95198 0.58928 1.00000
  Nd4 Nd 0.00000 0.04802 0.41072 1.00000
  Nd5 Nd 0.00000 0.63265 0.36735 1.00000
  Nd6 Nd 0.00000 0.36735 0.63265 1.00000
  Nd7 Nd 0.00000 0.84252 0.15748 1.00000
  Nd8 Nd 0.00000 0.15748 0.84252 1.00000
  Nd9 Nd 0.00000 0.00000 0.00000 1.00000
  Nd10 Nd 0.00000 0.70652 0.70652 1.00000
  Nd11 Nd 0.00000 0.29348 0.29348 1.00000
  Y1 Y 0.50000 0.63503 0.16241 1.00000
  Y2 Y 0.50000 0.36497 0.83759 1.00000
  Y3 Y 0.50000 0.16241 0.63503 1.00000
  Y4 Y 0.50000 0.83759 0.36497 1.00000
  Y5 Y 0.50000 0.78751 0.93300 1.00000
  Y6 Y 0.50000 0.21249 0.06700 1.00000
  Y7 Y 0.50000 0.93300 0.78751 1.00000
  Y8 Y 0.50000 0.06700 0.21249 1.00000
  Y9 Y 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.55419 0.75771 1.00000
  Th2 Th 0.50000 0.44581 0.24229 1.00000
  Th3 Th 0.50000 0.75771 0.55419 1.00000
  Th4 Th 0.50000 0.24229 0.44581 1.00000
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