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Ce5Te2Ru

Alexandria ALEX

Alex-ID: agm005999632 · Space group: Pbam (#55)

Basic Information

Formula
Ce5Te2Ru
Alex-ID
agm005999632
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
439.01
ų
Cell a
4.5764
Å
Cell b
7.8539
Å
Cell c
12.2141
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Te2Ru
Ce
10.00 · 62.5%
Te
4.00 · 25.0%
Ru
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.7740
eV/atom
Corrected total energy
-102.8414
eV
Raw total energy
-102.8414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
46.5990
Total magnetisation
9.0812
μB

Additional Information

Prototype ID

AB2C5_380_spg55

Decomposition

Ce16Ru9 CeTe Ce

Computed at

2023-09-04 05:00:15

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: agm005999632).

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 agm005999632
data_agm005999632
_cell_length_a     4.57644
_cell_length_b     7.85388
_cell_length_c     12.21414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       439.01053
_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 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.00000 0.87449 0.19888 1.00000
  Ce4 Ce 0.00000 0.12551 0.80112 1.00000
  Ce5 Ce 0.00000 0.62551 0.69888 1.00000
  Ce6 Ce 0.00000 0.37449 0.30112 1.00000
  Ce7 Ce 0.50000 0.71128 0.44242 1.00000
  Ce8 Ce 0.50000 0.28872 0.55758 1.00000
  Ce9 Ce 0.50000 0.78872 0.94242 1.00000
  Ce10 Ce 0.50000 0.21128 0.05758 1.00000
  Te1 Te 0.50000 0.59002 0.17873 1.00000
  Te2 Te 0.50000 0.40998 0.82127 1.00000
  Te3 Te 0.50000 0.90998 0.67873 1.00000
  Te4 Te 0.50000 0.09002 0.32127 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
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