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CeErTm6

Alexandria ALEX

Alex-ID: agm003773802 · Space group: C2/m (#12)

Basic Information

Formula
CeErTm6
Alex-ID
agm003773802
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.48
ų
Cell a
6.3166
Å
Cell b
6.3166
Å
Cell c
11.4407
Å
α angle
125.02
°
β angle
125.02
°
γ angle
93.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeErTm6
Ce
1.00 · 12.5%
Er
1.00 · 12.5%
Tm
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1741
eV/atom
Formation energy
0.1654
eV/atom
Corrected total energy
-36.0025
eV
Raw total energy
-36.0025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
16.9978
Total magnetisation
1.4246
μB

Additional Information

Prototype ID

ABC6_227_spg2

Decomposition

ErTm15 ErTm5 Ce

Computed at

2022-04-20 00:04:32.253355

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: agm003773802).

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 agm003773802
data_agm003773802
_cell_length_a     6.31658
_cell_length_b     6.31658
_cell_length_c     11.44067
_cell_angle_alpha  125.02333
_cell_angle_beta   125.02333
_cell_angle_gamma  93.21948
_cell_volume       250.48047
_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 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.35037 0.35037 0.69881 1.00000
  Tm2 Tm 0.69295 0.05450 0.20762 1.00000
  Tm3 Tm 0.64963 0.64963 0.30119 1.00000
  Tm4 Tm 0.94550 0.30705 0.79238 1.00000
  Tm5 Tm 0.30705 0.94550 0.79238 1.00000
  Tm6 Tm 0.05450 0.69295 0.20762 1.00000
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