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Sr(Nd2Ru)4

Alexandria ALEX

Alex-ID: agm097675733 · Space group: Imm2 (#44)

Basic Information

Formula
Sr(Nd2Ru)4
Alex-ID
agm097675733
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
373.21
ų
Cell a
3.7366
Å
Cell b
11.1131
Å
Cell c
10.3363
Å
α angle
62.29
°
β angle
90.00
°
γ angle
99.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Nd2Ru)4
Sr
1.00 · 7.7%
Nd
8.00 · 61.5%
Ru
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1569
eV/atom
Formation energy
-0.0394
eV/atom
Corrected total energy
-77.4847
eV
Raw total energy
-77.4847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0598
eV
DOS at Fermi level
10.3822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1614_spg8

Decomposition

Nd7Ru3 Sr NdRu2

Computed at

2025-06-19 08:25:31

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: agm097675733).

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 agm097675733
data_agm097675733
_cell_length_a     3.73664
_cell_length_b     11.11307
_cell_length_c     10.33631
_cell_angle_alpha  62.28939
_cell_angle_beta   89.99573
_cell_angle_gamma  99.58404
_cell_volume       373.20930
_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
  Sr1 Sr 0.68976 0.98442 0.08474 1.00000
  Nd1 Nd 0.29409 0.20273 0.24002 1.00000
  Nd2 Nd 0.52665 0.67152 0.03111 1.00000
  Nd3 Nd 0.05083 0.71880 0.71751 1.00000
  Nd4 Nd 0.29402 0.20270 0.71114 1.00000
  Nd5 Nd 0.52678 0.67151 0.45123 1.00000
  Nd6 Nd 0.90092 0.41795 0.36799 1.00000
  Nd7 Nd 0.39873 0.41148 0.87117 1.00000
  Nd8 Nd 0.69717 0.01131 0.57125 1.00000
  Ru1 Ru 0.14744 0.91235 0.83345 1.00000
  Ru2 Ru 0.91295 0.44145 0.08593 1.00000
  Ru3 Ru 0.91297 0.44140 0.62647 1.00000
  Ru4 Ru 0.14768 0.91240 0.40800 1.00000
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