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Nd3(YTm)2

Alexandria ALEX

Alex-ID: agm009586002 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(YTm)2
Alex-ID
agm009586002
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.10
ų
Cell a
3.5967
Å
Cell b
8.0449
Å
Cell c
8.7905
Å
α angle
111.30
°
β angle
89.89
°
γ angle
102.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(YTm)2
Nd
3.00 · 42.9%
Y
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
0.0233
eV/atom
Corrected total energy
-36.0233
eV
Raw total energy
-36.0233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_252_spg12

Decomposition

NdY2 YTm2 Nd

Computed at

2025-06-01 00:16:04

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: agm009586002).

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 agm009586002
data_agm009586002
_cell_length_a     3.59669
_cell_length_b     8.04488
_cell_length_c     8.79052
_cell_angle_alpha  111.30117
_cell_angle_beta   89.88724
_cell_angle_gamma  102.91791
_cell_volume       230.09793
_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 0.85689 0.71367 0.57352 1.00000
  Nd3 Nd 0.14311 0.28633 0.42648 1.00000
  Y1 Y 0.42624 0.85221 0.28298 1.00000
  Y2 Y 0.57376 0.14779 0.71702 1.00000
  Tm1 Tm 0.71552 0.43091 0.14090 1.00000
  Tm2 Tm 0.28448 0.56909 0.85910 1.00000
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