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Yb2CeEr9

Alexandria ALEX

Alex-ID: agm101807275 · Space group: P6/mmm (#191)

Basic Information

Formula
Yb2CeEr9
Alex-ID
agm101807275
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
371.94
ų
Cell a
11.1932
Å
Cell b
11.1932
Å
Cell c
3.4289
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb2CeEr9
Yb
2.00 · 16.7%
Ce
1.00 · 8.3%
Er
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
0.0744
eV/atom
Corrected total energy
-49.1585
eV
Raw total energy
-49.1585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.1723
Total magnetisation
-0.9888
μB

Additional Information

Prototype ID

AB2C9_102_spg65

Decomposition

Er Ce Yb3Er

Computed at

2025-05-19 08:20:01

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: agm101807275).

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 agm101807275
data_agm101807275
_cell_length_a     11.19322
_cell_length_b     11.19322
_cell_length_c     3.42889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.02786
_cell_volume       371.93884
_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
  Yb1 Yb 0.83331 0.16669 0.50000 1.00000
  Yb2 Yb 0.16669 0.83331 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.67357 0.32643 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.67366 0.84724 0.00000 1.00000
  Er5 Er 0.32643 0.67357 0.00000 1.00000
  Er6 Er 0.84724 0.67366 0.00000 1.00000
  Er7 Er 0.32634 0.15276 0.00000 1.00000
  Er8 Er 0.00000 0.50000 0.50000 1.00000
  Er9 Er 0.15276 0.32634 0.00000 1.00000
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