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Ce2Y3Er6Tm

Alexandria ALEX

Alex-ID: agm004633862 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Y3Er6Tm
Alex-ID
agm004633862
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.37
ų
Cell a
6.1000
Å
Cell b
6.1000
Å
Cell c
11.6703
Å
α angle
95.00
°
β angle
95.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Y3Er6Tm
Ce
2.00 · 16.7%
Y
3.00 · 25.0%
Er
6.00 · 50.0%
Tm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
0.0485
eV/atom
Corrected total energy
-62.5241
eV
Raw total energy
-62.5241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
21.8831
Total magnetisation
1.7318
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

YEr5 Er5Tm Y5Er Ce

Computed at

2022-07-02 09:51:54.054890

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: agm004633862).

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 agm004633862
data_agm004633862
_cell_length_a     6.10000
_cell_length_b     6.10000
_cell_length_c     11.67030
_cell_angle_alpha  94.99690
_cell_angle_beta   94.99690
_cell_angle_gamma  119.98763
_cell_volume       370.37109
_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 0.33334 0.66666 0.00000 1.00000
  Ce2 Ce 0.66666 0.33334 0.00000 1.00000
  Y1 Y 0.16600 0.83400 0.50000 1.00000
  Y2 Y 0.83400 0.16600 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.91716 0.58207 0.75244 1.00000
  Er2 Er 0.74783 0.74783 0.24772 1.00000
  Er3 Er 0.08284 0.41793 0.24756 1.00000
  Er4 Er 0.58207 0.91716 0.75244 1.00000
  Er5 Er 0.25217 0.25217 0.75228 1.00000
  Er6 Er 0.41793 0.08284 0.24756 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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