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Dy4Er2Ti5

Alexandria ALEX

Alex-ID: agm012655837 · Space group: C2/m (#12)

Basic Information

Formula
Dy4Er2Ti5
Alex-ID
agm012655837
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.26
ų
Cell a
11.1133
Å
Cell b
11.1133
Å
Cell c
8.1383
Å
α angle
66.43
°
β angle
66.43
°
γ angle
16.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Er2Ti5
Dy
4.00 · 36.4%
Er
2.00 · 18.2%
Ti
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2050
eV/atom
Formation energy
0.2032
eV/atom
Corrected total energy
-64.7802
eV
Raw total energy
-64.7802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
18.0237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_290_spg12

Decomposition

Dy5Er4 Dy7Er2 Ti

Computed at

2024-06-02 00:57:00.230103

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: agm012655837).

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 agm012655837
data_agm012655837
_cell_length_a     11.11331
_cell_length_b     11.11331
_cell_length_c     8.13825
_cell_angle_alpha  66.43177
_cell_angle_beta   66.43177
_cell_angle_gamma  16.96576
_cell_volume       268.25922
_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
  Dy1 Dy 0.32026 0.32026 0.37947 1.00000
  Dy2 Dy 0.96827 0.96827 0.22473 1.00000
  Dy3 Dy 0.67974 0.67974 0.62053 1.00000
  Dy4 Dy 0.03173 0.03173 0.77527 1.00000
  Er1 Er 0.38077 0.38077 0.93542 1.00000
  Er2 Er 0.61923 0.61923 0.06458 1.00000
  Ti1 Ti 0.12431 0.12431 0.38150 1.00000
  Ti2 Ti 0.87569 0.87569 0.61850 1.00000
  Ti3 Ti 0.25925 0.25925 0.84362 1.00000
  Ti4 Ti 0.50000 0.50000 0.50000 1.00000
  Ti5 Ti 0.74075 0.74075 0.15638 1.00000
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