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CeNd2Ru3

Alexandria ALEX

Alex-ID: agm005708876 · Space group: Cmmm (#65)

Basic Information

Formula
CeNd2Ru3
Alex-ID
agm005708876
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
256.14
ų
Cell a
4.9561
Å
Cell b
7.7529
Å
Cell c
7.0351
Å
α angle
89.99
°
β angle
89.95
°
γ angle
71.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd2Ru3
Ce
2.00 · 16.7%
Nd
4.00 · 33.3%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
-0.1934
eV/atom
Corrected total energy
-88.9336
eV
Raw total energy
-88.9336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
7.2159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

CeRu2 Ce(NdRu)2 NdRu2

Computed at

2023-08-24 16:13:39.152062

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: agm005708876).

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 agm005708876
data_agm005708876
_cell_length_a     4.95607
_cell_length_b     7.75290
_cell_length_c     7.03513
_cell_angle_alpha  89.98532
_cell_angle_beta   89.95408
_cell_angle_gamma  71.35962
_cell_volume       256.13707
_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 0.33330 0.33341 0.00000 1.00000
  Ce2 Ce 0.66670 0.66659 1.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.33442 0.33117 0.50000 1.00000
  Nd4 Nd 0.66558 0.66883 0.50000 1.00000
  Ru1 Ru 0.82579 0.34775 0.77297 1.00000
  Ru2 Ru 0.49994 0.00000 0.23487 1.00000
  Ru3 Ru 0.17421 0.65225 0.22703 1.00000
  Ru4 Ru 0.82646 0.34775 0.22703 1.00000
  Ru5 Ru 0.17354 0.65225 0.77297 1.00000
  Ru6 Ru 0.50006 1.00000 0.76513 1.00000
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