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Ce4Er3Ru4

Alexandria ALEX

Alex-ID: agm003377546 · Space group: Immm (#71)

Basic Information

Formula
Ce4Er3Ru4
Alex-ID
agm003377546
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
252.11
ų
Cell a
3.6166
Å
Cell b
9.5014
Å
Cell c
8.9256
Å
α angle
122.16
°
β angle
101.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Er3Ru4
Ce
4.00 · 36.4%
Er
3.00 · 27.3%
Ru
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.3232
eV/atom
Corrected total energy
-78.0828
eV
Raw total energy
-78.0828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6559
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B4C4_71_spg71

Decomposition

Ce(ErRu)2 CeErRu Ce16Ru9

Computed at

2022-02-09 07:02:09.415256

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: agm003377546).

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 agm003377546
data_agm003377546
_cell_length_a     3.61658
_cell_length_b     9.50143
_cell_length_c     8.92561
_cell_angle_alpha  122.15808
_cell_angle_beta   101.68878
_cell_angle_gamma  90.00000
_cell_volume       252.10864
_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 0.33660 0.13938 0.67320 1.00000
  Ce2 Ce 0.66340 0.46618 0.32680 1.00000
  Ce3 Ce 0.66340 0.86062 0.32680 1.00000
  Ce4 Ce 0.33660 0.53382 0.67320 1.00000
  Er1 Er 0.11321 0.11321 0.22642 1.00000
  Er2 Er 0.88679 0.88679 0.77358 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Ru1 Ru 0.21127 0.71127 0.42255 1.00000
  Ru2 Ru 0.78873 0.28873 0.57745 1.00000
  Ru3 Ru 0.50000 0.79198 0.00000 1.00000
  Ru4 Ru 0.50000 0.20802 1.00000 1.00000
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