Navigation

HEAS Data Platform · Materials Science Database

Ce2ErRu2

Alexandria ALEX

Alex-ID: agm003387643 · Space group: P2_1/c (#14)

Basic Information

Formula
Ce2ErRu2
Alex-ID
agm003387643
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
501.32
ų
Cell a
7.1424
Å
Cell b
8.0756
Å
Cell c
9.1215
Å
α angle
90.00
°
β angle
107.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ErRu2
Ce
8.00 · 40.0%
Er
4.00 · 20.0%
Ru
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1375
eV/atom
Formation energy
-0.2655
eV/atom
Corrected total energy
-145.2382
eV
Raw total energy
-145.2382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
25.5165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2035_spg14

Decomposition

Ce(ErRu)2 Ce4Ru3 Ce16Ru9

Computed at

2022-02-12 03:44:46.698343

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: agm003387643).

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 agm003387643
data_agm003387643
_cell_length_a     7.14239
_cell_length_b     8.07564
_cell_length_c     9.12151
_cell_angle_alpha  90.00000
_cell_angle_beta   107.66143
_cell_angle_gamma  90.00000
_cell_volume       501.32483
_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 0.50492 0.28350 0.01568 1.00000
  Ce2 Ce 0.00492 0.21650 0.01568 1.00000
  Ce3 Ce 0.99508 0.78350 0.98432 1.00000
  Ce4 Ce 0.49508 0.71650 0.98432 1.00000
  Ce5 Ce 0.84831 0.57584 0.33511 1.00000
  Ce6 Ce 0.34831 0.92416 0.33511 1.00000
  Ce7 Ce 0.65169 0.07584 0.66489 1.00000
  Ce8 Ce 0.15169 0.42416 0.66489 1.00000
  Er1 Er 0.34640 0.44586 0.32609 1.00000
  Er2 Er 0.65360 0.55414 0.67391 1.00000
  Er3 Er 0.84640 0.05414 0.32609 1.00000
  Er4 Er 0.15360 0.94586 0.67391 1.00000
  Ru1 Ru 0.70665 0.02102 0.99813 1.00000
  Ru2 Ru 0.20665 0.47898 0.99813 1.00000
  Ru3 Ru 0.79335 0.52102 0.00187 1.00000
  Ru4 Ru 0.29335 0.97898 0.00187 1.00000
  Ru5 Ru 0.75703 0.34648 0.46292 1.00000
  Ru6 Ru 0.25703 0.15352 0.46292 1.00000
  Ru7 Ru 0.74297 0.84648 0.53708 1.00000
  Ru8 Ru 0.24297 0.65352 0.53708 1.00000
Get direct link