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Nd8Tm3

Alexandria ALEX

Alex-ID: agm007806834 · Space group: C2/m (#12)

Basic Information

Formula
Nd8Tm3
Alex-ID
agm007806834
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.60
ų
Cell a
6.2680
Å
Cell b
6.2680
Å
Cell c
17.0025
Å
α angle
89.96
°
β angle
89.96
°
γ angle
33.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Tm3
Nd
8.00 · 72.7%
Tm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
0.0182
eV/atom
Corrected total energy
-51.3938
eV
Raw total energy
-51.3938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_85_spg12

Decomposition

NdTm2 Nd

Computed at

2024-05-10 05:57:01.342004

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: agm007806834).

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 agm007806834
data_agm007806834
_cell_length_a     6.26802
_cell_length_b     6.26802
_cell_length_c     17.00252
_cell_angle_alpha  89.95901
_cell_angle_beta   89.95901
_cell_angle_gamma  33.69670
_cell_volume       370.60194
_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 0.27450 0.27450 0.90949 1.00000
  Nd2 Nd 0.72550 0.72550 0.09051 1.00000
  Nd3 Nd 0.45506 0.45506 0.18206 1.00000
  Nd4 Nd 0.54494 0.54494 0.81794 1.00000
  Nd5 Nd 0.18449 0.18449 0.27424 1.00000
  Nd6 Nd 0.81551 0.81551 0.72576 1.00000
  Nd7 Nd 0.36482 0.36482 0.54453 1.00000
  Nd8 Nd 0.63518 0.63518 0.45547 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.08969 0.08969 0.63541 1.00000
  Tm3 Tm 0.91031 0.91031 0.36459 1.00000
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