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NdTm3Ru

Alexandria ALEX

Alex-ID: agm003729863 · Space group: C2/m (#12)

Basic Information

Formula
NdTm3Ru
Alex-ID
agm003729863
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.51
ų
Cell a
7.2838
Å
Cell b
7.2838
Å
Cell c
7.1817
Å
α angle
107.09
°
β angle
112.57
°
γ angle
109.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTm3Ru
Nd
2.00 · 20.0%
Tm
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-0.2049
eV/atom
Corrected total energy
-56.9747
eV
Raw total energy
-56.9747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
11.5347
Total magnetisation
0.0033
μB

Additional Information

Prototype ID

ABC3_537_spg12

Decomposition

Tm3Ru Nd

Computed at

2022-04-17 07:44:28.687228

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: agm003729863).

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 agm003729863
data_agm003729863
_cell_length_a     7.28378
_cell_length_b     7.28378
_cell_length_c     7.18168
_cell_angle_alpha  107.08854
_cell_angle_beta   112.57353
_cell_angle_gamma  109.37698
_cell_volume       290.51287
_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 0.71765 0.05265 0.77030 1.00000
  Nd2 Nd 0.28235 0.94735 0.22970 1.00000
  Tm1 Tm 0.84898 0.06033 0.30675 1.00000
  Tm2 Tm 0.24641 0.45776 0.30675 1.00000
  Tm3 Tm 0.75359 0.54224 0.69325 1.00000
  Tm4 Tm 0.69938 0.44379 0.14317 1.00000
  Tm5 Tm 0.15102 0.93967 0.69325 1.00000
  Tm6 Tm 0.30062 0.55621 0.85683 1.00000
  Ru1 Ru 0.64132 0.74475 0.38606 1.00000
  Ru2 Ru 0.35868 0.25525 0.61394 1.00000
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