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CeEr5Ru6

Alexandria ALEX

Alex-ID: agm006076554 · Space group: Cmmm (#65)

Basic Information

Formula
CeEr5Ru6
Alex-ID
agm006076554
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
232.12
ų
Cell a
4.7980
Å
Cell b
6.7841
Å
Cell c
7.5319
Å
α angle
90.00
°
β angle
108.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeEr5Ru6
Ru
6.00 · 50.0%
Ce
1.00 · 8.3%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.4257
eV/atom
Corrected total energy
-89.5119
eV
Raw total energy
-89.5119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

CeEr5Ru6

Computed at

2023-09-04 21:11:31.870719

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: agm006076554).

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 agm006076554
data_agm006076554
_cell_length_a     4.79796
_cell_length_b     6.78407
_cell_length_c     7.53191
_cell_angle_alpha  89.99898
_cell_angle_beta   108.77464
_cell_angle_gamma  89.99899
_cell_volume       232.11701
_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 0.83720 0.75495 0.67537 1.00000
  Ru2 Ru 0.83721 0.24504 0.67539 1.00000
  Ru3 Ru 0.50001 0.24255 0.00000 1.00000
  Ru4 Ru 0.49999 0.75745 1.00000 1.00000
  Ru5 Ru 0.16279 0.75496 0.32461 1.00000
  Ru6 Ru 0.16280 0.24505 0.32463 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.66762 0.50000 0.33470 1.00000
  Er2 Er 0.33006 0.99999 0.66040 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.66994 0.00001 0.33960 1.00000
  Er5 Er 0.33238 0.50000 0.66530 1.00000
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