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Ce2Er4Tm5

Alexandria ALEX

Alex-ID: agm005676867 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Er4Tm5
Alex-ID
agm005676867
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.51
ų
Cell a
11.8793
Å
Cell b
11.8793
Å
Cell c
8.8677
Å
α angle
66.60
°
β angle
66.60
°
γ angle
17.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Er4Tm5
Ce
2.00 · 18.2%
Er
4.00 · 36.4%
Tm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1578
eV/atom
Formation energy
0.1498
eV/atom
Corrected total energy
-50.8292
eV
Raw total energy
-50.8292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.9200
Total magnetisation
-0.0150
μB

Additional Information

Prototype ID

A2B4C5_483_spg12

Decomposition

Er2Tm ErTm2 Ce

Computed at

2023-06-25 17:37:40.223493

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: agm005676867).

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 agm005676867
data_agm005676867
_cell_length_a     11.87934
_cell_length_b     11.87934
_cell_length_c     8.86770
_cell_angle_alpha  66.59814
_cell_angle_beta   66.59814
_cell_angle_gamma  17.12773
_cell_volume       337.50597
_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 0.26161 0.26161 0.37184 1.00000
  Ce2 Ce 0.73839 0.73839 0.62816 1.00000
  Er1 Er 0.68491 0.68491 0.17652 1.00000
  Er2 Er 0.95520 0.95520 0.70204 1.00000
  Er3 Er 0.31509 0.31509 0.82348 1.00000
  Er4 Er 0.04480 0.04480 0.29796 1.00000
  Tm1 Tm 0.10900 0.10900 0.58313 1.00000
  Tm2 Tm 0.89100 0.89100 0.41687 1.00000
  Tm3 Tm 0.13526 0.13526 0.92254 1.00000
  Tm4 Tm 0.50000 0.50000 0.00000 1.00000
  Tm5 Tm 0.86474 0.86474 0.07746 1.00000
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