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NdTmRu

Alexandria ALEX

Alex-ID: agm003603602 · Space group: P4/nmm (#129)

Basic Information

Formula
NdTmRu
Alex-ID
agm003603602
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
150.22
ų
Cell a
4.5864
Å
Cell b
4.5863
Å
Cell c
7.1417
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTmRu
Nd
2.00 · 33.3%
Tm
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
-0.2636
eV/atom
Corrected total energy
-38.6208
eV
Raw total energy
-38.6208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.4200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Nd5Ru2 Tm5Ru2 Tm4Ru3

Computed at

2022-03-09 19:36:27.972391

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: agm003603602).

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 agm003603602
data_agm003603602
_cell_length_a     4.58644
_cell_length_b     4.58632
_cell_length_c     7.14169
_cell_angle_alpha  89.99860
_cell_angle_beta   89.99625
_cell_angle_gamma  90.00013
_cell_volume       150.22479
_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 0.81354 0.86639 0.54437 1.00000
  Nd2 Nd 0.31357 0.36639 0.29485 1.00000
  Tm1 Tm 0.81359 0.36648 0.91961 1.00000
  Tm2 Tm 0.31359 0.86648 0.91961 1.00000
  Ru1 Ru 0.81355 0.86652 0.15795 1.00000
  Ru2 Ru 0.31367 0.36657 0.68123 1.00000
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