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Ce3Tc2Ru7

Alexandria ALEX

Alex-ID: agm101945839 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Tc2Ru7
Alex-ID
agm101945839
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.11
ų
Cell a
9.3245
Å
Cell b
9.3245
Å
Cell c
9.3245
Å
α angle
32.92
°
β angle
32.92
°
γ angle
32.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Tc2Ru7
Ce
3.00 · 25.0%
Tc
2.00 · 16.7%
Ru
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1315
eV/atom
Formation energy
-0.1113
eV/atom
Corrected total energy
-104.7997
eV
Raw total energy
-104.7997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.8231
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

TcRu TcRu3 CeRu

Computed at

2025-05-17 15:27:55

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: agm101945839).

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 agm101945839
data_agm101945839
_cell_length_a     9.32446
_cell_length_b     9.32446
_cell_length_c     9.32446
_cell_angle_alpha  32.92393
_cell_angle_beta   32.92393
_cell_angle_gamma  32.92393
_cell_volume       213.11029
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.86007 0.86007 0.86007 1.00000
  Ce3 Ce 0.13993 0.13993 0.13993 1.00000
  Tc1 Tc 0.66438 0.66438 0.66438 1.00000
  Tc2 Tc 0.33562 0.33562 0.33562 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.41586 0.41586 0.92186 1.00000
  Ru3 Ru 0.92186 0.41586 0.41586 1.00000
  Ru4 Ru 0.41586 0.92186 0.41586 1.00000
  Ru5 Ru 0.58414 0.58414 0.07814 1.00000
  Ru6 Ru 0.58414 0.07814 0.58414 1.00000
  Ru7 Ru 0.07814 0.58414 0.58414 1.00000
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