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Ce4Nd3Ru4

Alexandria ALEX

Alex-ID: agm003377516 · Space group: Immm (#71)

Basic Information

Formula
Ce4Nd3Ru4
Alex-ID
agm003377516
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
265.28
ų
Cell a
3.6888
Å
Cell b
9.6366
Å
Cell c
9.0724
Å
α angle
122.08
°
β angle
101.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Nd3Ru4
Ce
4.00 · 36.4%
Nd
3.00 · 27.3%
Ru
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-0.2689
eV/atom
Corrected total energy
-78.1139
eV
Raw total energy
-78.1139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0260
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A3B4C4_71_spg71

Decomposition

CeNd2Ru CeRu

Computed at

2022-02-09 06:20:57.004999

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: agm003377516).

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 agm003377516
data_agm003377516
_cell_length_a     3.68879
_cell_length_b     9.63656
_cell_length_c     9.07243
_cell_angle_alpha  122.07914
_cell_angle_beta   101.72981
_cell_angle_gamma  90.00000
_cell_volume       265.27736
_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
  Ce1 Ce 0.33694 0.14265 0.67387 1.00000
  Ce2 Ce 0.66306 0.46878 0.32613 1.00000
  Ce3 Ce 0.66306 0.85735 0.32613 1.00000
  Ce4 Ce 0.33694 0.53122 0.67387 1.00000
  Nd1 Nd 0.10995 0.10995 0.21989 1.00000
  Nd2 Nd 0.89005 0.89005 0.78011 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Ru1 Ru 0.21252 0.71252 0.42503 1.00000
  Ru2 Ru 0.78748 0.28748 0.57497 1.00000
  Ru3 Ru 0.50000 0.77439 0.00000 1.00000
  Ru4 Ru 0.50000 0.22561 1.00000 1.00000
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