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Nd8Ru3Pt2

Alexandria ALEX

Alex-ID: agm005638696 · Space group: Cmmm (#65)

Basic Information

Formula
Nd8Ru3Pt2
Alex-ID
agm005638696
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
352.89
ų
Cell a
4.9697
Å
Cell b
10.0062
Å
Cell c
8.6870
Å
α angle
125.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Ru3Pt2
Nd
8.00 · 61.5%
Ru
3.00 · 23.1%
Pt
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-0.4408
eV/atom
Corrected total energy
-83.9131
eV
Raw total energy
-83.9131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
5.3875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

NdRu2 Nd7Ru3 NdPt

Computed at

2023-06-16 07:17:39.179372

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: agm005638696).

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 agm005638696
data_agm005638696
_cell_length_a     4.96970
_cell_length_b     10.00622
_cell_length_c     8.68705
_cell_angle_alpha  125.22555
_cell_angle_beta   90.00028
_cell_angle_gamma  89.99999
_cell_volume       352.88645
_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 0.00000 0.61953 0.23865 1.00000
  Nd2 Nd 1.00000 0.38047 0.76135 1.00000
  Nd3 Nd 1.00000 0.12212 0.24410 1.00000
  Nd4 Nd 0.00000 0.87788 0.75590 1.00000
  Nd5 Nd 0.50000 0.63140 0.75998 1.00000
  Nd6 Nd 0.50000 0.12816 0.75958 1.00000
  Nd7 Nd 0.50000 0.87184 0.24042 1.00000
  Nd8 Nd 0.50000 0.36860 0.24002 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.24849 0.99991 1.00000
  Ru3 Ru 1.00000 0.75151 0.00009 1.00000
  Pt1 Pt 0.50000 0.25178 0.50380 1.00000
  Pt2 Pt 0.50000 0.74822 0.49620 1.00000
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