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Nd4SmRu

Alexandria ALEX

Alex-ID: agm003757136 · Space group: Immm (#71)

Basic Information

Formula
Nd4SmRu
Alex-ID
agm003757136
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
384.62
ų
Cell a
6.1165
Å
Cell b
7.6068
Å
Cell c
9.6012
Å
α angle
113.34
°
β angle
108.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4SmRu
Nd
8.00 · 66.7%
Sm
2.00 · 16.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
-0.0338
eV/atom
Corrected total energy
-66.5832
eV
Raw total energy
-66.5832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
16.7566
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC4_1120_spg12

Decomposition

Sm5Ru2 Nd5Ru2 Nd

Computed at

2022-04-18 22:36:13.390987

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: agm003757136).

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 agm003757136
data_agm003757136
_cell_length_a     6.11652
_cell_length_b     7.60684
_cell_length_c     9.60123
_cell_angle_alpha  113.33701
_cell_angle_beta   108.60358
_cell_angle_gamma  90.00000
_cell_volume       384.62115
_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 0.17094 0.67120 0.34240 1.00000
  Nd2 Nd 0.38580 0.13859 0.77149 1.00000
  Nd3 Nd 1.00000 0.20737 1.00000 1.00000
  Nd4 Nd 0.61420 0.36710 0.22851 1.00000
  Nd5 Nd 0.82906 0.32880 0.65760 1.00000
  Nd6 Nd 0.61420 0.86141 0.22851 1.00000
  Nd7 Nd 0.00000 0.79263 0.00000 1.00000
  Nd8 Nd 0.38580 0.63290 0.77149 1.00000
  Sm1 Sm 0.80060 0.80037 0.60074 1.00000
  Sm2 Sm 0.19940 0.19963 0.39926 1.00000
  Ru1 Ru 0.26091 0.50069 0.00139 1.00000
  Ru2 Ru 0.73909 0.49931 0.99861 1.00000
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