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Nd5Y5Tm

Alexandria ALEX

Alex-ID: agm003672910 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Y5Tm
Alex-ID
agm003672910
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.63
ų
Cell a
6.0881
Å
Cell b
9.9007
Å
Cell c
6.9894
Å
α angle
108.63
°
β angle
90.00
°
γ angle
107.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Y5Tm
Nd
5.00 · 45.5%
Y
5.00 · 45.5%
Tm
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2706
eV/atom
Formation energy
0.2640
eV/atom
Corrected total energy
-57.7450
eV
Raw total energy
-57.7450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
19.5097
Total magnetisation
0.9918
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

NdY2 YTm2 Nd

Computed at

2022-04-09 18:55:31.431592

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: agm003672910).

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 agm003672910
data_agm003672910
_cell_length_a     6.08809
_cell_length_b     9.90075
_cell_length_c     6.98944
_cell_angle_alpha  108.62902
_cell_angle_beta   90.00000
_cell_angle_gamma  107.90599
_cell_volume       377.62912
_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 0.67194 0.34389 0.18403 1.00000
  Nd2 Nd 0.62543 0.25087 0.63852 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.37457 0.74913 0.36148 1.00000
  Nd5 Nd 0.32806 0.65611 0.81597 1.00000
  Y1 Y 0.82575 0.65149 0.07710 1.00000
  Y2 Y 0.82298 0.64596 0.58341 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.17702 0.35404 0.41659 1.00000
  Y5 Y 0.17425 0.34851 0.92290 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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