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Ce5Tc2Ru

Alexandria ALEX

Alex-ID: agm003473007 · Space group: Cmcm (#63)

Basic Information

Formula
Ce5Tc2Ru
Alex-ID
agm003473007
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
455.66
ų
Cell a
5.3868
Å
Cell b
6.7879
Å
Cell c
13.5760
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Tc2Ru
Ce
10.00 · 62.5%
Tc
4.00 · 25.0%
Ru
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2014
eV/atom
Formation energy
0.0053
eV/atom
Corrected total energy
-119.2694
eV
Raw total energy
-119.2693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
36.1493
Total magnetisation
3.7596
μB

Additional Information

Prototype ID

AB2C5_412_spg63

Decomposition

Ce2Tc CeRu

Computed at

2022-02-23 07:40:26.112397

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: agm003473007).

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 agm003473007
data_agm003473007
_cell_length_a     5.38684
_cell_length_b     6.78788
_cell_length_c     13.57604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.37818
_cell_volume       455.65914
_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 0.95980 0.91960 0.87920 1.00000
  Ce2 Ce 0.95980 0.91960 0.62080 1.00000
  Ce3 Ce 0.33624 0.67247 0.43087 1.00000
  Ce4 Ce 0.33624 0.67247 0.06913 1.00000
  Ce5 Ce 0.73069 0.46137 0.25000 1.00000
  Ce6 Ce 0.26931 0.53863 0.75000 1.00000
  Ce7 Ce 0.66376 0.32753 0.56913 1.00000
  Ce8 Ce 0.66376 0.32753 0.93087 1.00000
  Ce9 Ce 0.04020 0.08040 0.12080 1.00000
  Ce10 Ce 0.04020 0.08040 0.37920 1.00000
  Tc1 Tc 0.85686 0.71372 0.43117 1.00000
  Tc2 Tc 0.85686 0.71372 0.06883 1.00000
  Tc3 Tc 0.14314 0.28628 0.56883 1.00000
  Tc4 Tc 0.14314 0.28628 0.93117 1.00000
  Ru1 Ru 0.80279 0.60558 0.75000 1.00000
  Ru2 Ru 0.19721 0.39442 0.25000 1.00000
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