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CeIn7Ru2

Alexandria ALEX

Alex-ID: agm002180987 · Space group: I4/mmm (#139)

Basic Information

Formula
CeIn7Ru2
Alex-ID
agm002180987
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
238.21
ų
Cell a
4.5692
Å
Cell b
4.5694
Å
Cell c
11.8536
Å
α angle
101.07
°
β angle
101.06
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeIn7Ru2
Ru
2.00 · 20.0%
Ce
1.00 · 10.0%
In
7.00 · 70.0%

Energy & Stability

Energy above hull
0.2415
eV/atom
Formation energy
0.0043
eV/atom
Corrected total energy
-43.8296
eV
Raw total energy
-43.8296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
14.7770
Total magnetisation
1.1238
μB

Additional Information

Prototype ID

AB2C7_40_spg139

Decomposition

CeIn3 In3Ru CeIn2Ru

Computed at

2018-06-09 21:10:09

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: agm002180987).

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 agm002180987
data_agm002180987
_cell_length_a     4.56919
_cell_length_b     4.56942
_cell_length_c     11.85358
_cell_angle_alpha  101.06836
_cell_angle_beta   101.06367
_cell_angle_gamma  89.91498
_cell_volume       238.20692
_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
  Ru1 Ru 0.67751 0.67908 0.36059 1.00000
  Ru2 Ru 0.31973 0.32067 0.63912 1.00000
  Ce1 Ce 0.99857 0.99988 0.99982 1.00000
  In1 In 0.61026 0.11077 0.22247 1.00000
  In2 In 0.88809 0.38790 0.77727 1.00000
  In3 In 0.10916 0.61189 0.22248 1.00000
  In4 In 0.49874 0.50007 0.00020 1.00000
  In5 In 0.24731 0.75096 0.49986 1.00000
  In6 In 0.38698 0.88901 0.77728 1.00000
  In7 In 0.74995 0.24879 0.49986 1.00000
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