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Nd5Y3Tm

Alexandria ALEX

Alex-ID: agm005957258 · Space group: C2/c (#15)

Basic Information

Formula
Nd5Y3Tm
Alex-ID
agm005957258
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
631.14
ų
Cell a
6.3065
Å
Cell b
11.0479
Å
Cell c
11.8051
Å
α angle
125.04
°
β angle
90.00
°
γ angle
106.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Y3Tm
Nd
10.00 · 55.6%
Y
6.00 · 33.3%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2766
eV/atom
Formation energy
0.2715
eV/atom
Corrected total energy
-90.5577
eV
Raw total energy
-90.5577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
24.9410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_368_spg15

Decomposition

NdY2 YTm2 Nd

Computed at

2023-08-01 14:22:13.578977

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: agm005957258).

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 agm005957258
data_agm005957258
_cell_length_a     6.30645
_cell_length_b     11.04787
_cell_length_c     11.80512
_cell_angle_alpha  125.04421
_cell_angle_beta   90.00000
_cell_angle_gamma  106.58364
_cell_volume       631.14161
_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 0.41042 0.00000 0.75000 1.00000
  Nd2 Nd 0.64056 0.64045 0.97228 1.00000
  Nd3 Nd 0.80840 0.27548 0.11556 1.00000
  Nd4 Nd 0.35944 0.35955 0.02772 1.00000
  Nd5 Nd 0.53292 0.72452 0.38444 1.00000
  Nd6 Nd 0.58958 0.00000 0.25000 1.00000
  Nd7 Nd 0.99989 0.64045 0.47228 1.00000
  Nd8 Nd 0.00011 0.35955 0.52772 1.00000
  Nd9 Nd 0.46708 0.27548 0.61556 1.00000
  Nd10 Nd 0.19160 0.72452 0.88444 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.39773 0.35123 0.32465 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.60227 0.64877 0.67535 1.00000
  Y5 Y 0.95350 0.35123 0.82465 1.00000
  Y6 Y 0.04650 0.64877 0.17535 1.00000
  Tm1 Tm 0.90137 0.00000 0.75000 1.00000
  Tm2 Tm 0.09863 0.00000 0.25000 1.00000
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