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Nd5Y3Tm2

Alexandria ALEX

Alex-ID: agm003345902 · Space group: C2/c (#15)

Basic Information

Formula
Nd5Y3Tm2
Alex-ID
agm003345902
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
664.54
ų
Cell a
6.7413
Å
Cell b
10.1557
Å
Cell c
10.1558
Å
α angle
106.69
°
β angle
87.74
°
γ angle
87.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Y3Tm2
Nd
10.00 · 50.0%
Y
6.00 · 30.0%
Tm
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
0.0566
eV/atom
Corrected total energy
-103.2556
eV
Raw total energy
-103.2556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
34.1368
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C5_98_spg15

Decomposition

NdY2 YTm2 Nd

Computed at

2022-02-02 14:40:08.567194

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: agm003345902).

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 agm003345902
data_agm003345902
_cell_length_a     6.74132
_cell_length_b     10.15571
_cell_length_c     10.15575
_cell_angle_alpha  106.69154
_cell_angle_beta   87.73683
_cell_angle_gamma  87.73692
_cell_volume       664.53753
_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 0.37348 0.27797 0.96995 1.00000
  Nd2 Nd 0.87348 0.96996 0.27797 1.00000
  Nd3 Nd 0.62652 0.72203 0.03005 1.00000
  Nd4 Nd 0.12652 0.03004 0.72203 1.00000
  Nd5 Nd 0.49526 0.79095 0.71178 1.00000
  Nd6 Nd 0.50474 0.20905 0.28822 1.00000
  Nd7 Nd 0.75000 0.45581 0.54419 1.00000
  Nd8 Nd 0.25000 0.54419 0.45581 1.00000
  Nd9 Nd 0.00475 0.28822 0.20904 1.00000
  Nd10 Nd 0.99525 0.71178 0.79096 1.00000
  Y1 Y 0.36738 0.47476 0.77810 1.00000
  Y2 Y 0.86737 0.77809 0.47475 1.00000
  Y3 Y 0.63262 0.52524 0.22190 1.00000
  Y4 Y 0.13263 0.22191 0.52525 1.00000
  Y5 Y 0.25001 0.95820 0.04179 1.00000
  Y6 Y 0.74999 0.04180 0.95821 1.00000
  Tm1 Tm 0.12714 0.62476 0.12533 1.00000
  Tm2 Tm 0.62714 0.12533 0.62476 1.00000
  Tm3 Tm 0.87286 0.37524 0.87467 1.00000
  Tm4 Tm 0.37286 0.87467 0.37524 1.00000
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