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Ce2Dy4Tm5

Alexandria ALEX

Alex-ID: agm012001237 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Dy4Tm5
Alex-ID
agm012001237
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.10
ų
Cell a
12.6404
Å
Cell b
12.6404
Å
Cell c
8.5895
Å
α angle
62.96
°
β angle
62.96
°
γ angle
16.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Dy4Tm5
Ce
2.00 · 18.2%
Dy
4.00 · 36.4%
Tm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
0.0519
eV/atom
Corrected total energy
-52.0688
eV
Raw total energy
-52.0688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
20.0121
Total magnetisation
1.7670
μB

Additional Information

Prototype ID

A2B4C5_396_spg71

Decomposition

Dy5Tm DyTm5 Ce

Computed at

2024-06-24 11:22:15.819664

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: agm012001237).

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 agm012001237
data_agm012001237
_cell_length_a     12.64044
_cell_length_b     12.64044
_cell_length_c     8.58951
_cell_angle_alpha  62.95538
_cell_angle_beta   62.95538
_cell_angle_gamma  16.00206
_cell_volume       336.10353
_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 0.59168 0.59168 0.54632 1.00000
  Ce2 Ce 0.40832 0.40832 0.45368 1.00000
  Dy1 Dy 0.13671 0.13671 0.81497 1.00000
  Dy2 Dy 0.95475 0.95475 0.72492 1.00000
  Dy3 Dy 0.86329 0.86329 0.18503 1.00000
  Dy4 Dy 0.04525 0.04525 0.27508 1.00000
  Tm1 Tm 0.31821 0.31821 0.90784 1.00000
  Tm2 Tm 0.68179 0.68179 0.09216 1.00000
  Tm3 Tm 0.22639 0.22639 0.36230 1.00000
  Tm4 Tm 0.50000 0.50000 0.00000 1.00000
  Tm5 Tm 0.77361 0.77361 0.63770 1.00000
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