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CaNd3Ru

Alexandria ALEX

Alex-ID: agm005772558 · Space group: C2/m (#12)

Basic Information

Formula
CaNd3Ru
Alex-ID
agm005772558
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.53
ų
Cell a
3.8836
Å
Cell b
7.6684
Å
Cell c
11.3366
Å
α angle
91.26
°
β angle
90.00
°
γ angle
104.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd3Ru
Ca
2.00 · 20.0%
Nd
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-0.0774
eV/atom
Corrected total energy
-51.9639
eV
Raw total energy
-51.9639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0372
eV
DOS at Fermi level
11.4955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1417_spg12

Decomposition

Nd5Ru2 Ca Nd

Computed at

2023-07-03 03:15:30.947846

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: agm005772558).

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 agm005772558
data_agm005772558
_cell_length_a     3.88364
_cell_length_b     7.66844
_cell_length_c     11.33662
_cell_angle_alpha  91.25666
_cell_angle_beta   90.00000
_cell_angle_gamma  104.66829
_cell_volume       326.53412
_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
  Ca1 Ca 0.82786 0.65572 0.90749 1.00000
  Ca2 Ca 0.17214 0.34428 0.09251 1.00000
  Nd1 Nd 0.06645 0.13291 0.38133 1.00000
  Nd2 Nd 0.93355 0.86709 0.61867 1.00000
  Nd3 Nd 0.44275 0.88551 0.15371 1.00000
  Nd4 Nd 0.55725 0.11449 0.84629 1.00000
  Nd5 Nd 0.21057 0.42113 0.64932 1.00000
  Nd6 Nd 0.78943 0.57887 0.35068 1.00000
  Ru1 Ru 0.57907 0.15814 0.59707 1.00000
  Ru2 Ru 0.42093 0.84186 0.40293 1.00000
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