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DyY2ErTm

Alexandria ALEX

Alex-ID: agm040949412 · Space group: P2_1/m (#11)

Basic Information

Formula
DyY2ErTm
Alex-ID
agm040949412
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
317.11
ų
Cell a
6.2643
Å
Cell b
5.5976
Å
Cell c
9.5710
Å
α angle
90.00
°
β angle
109.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY2ErTm
Dy
2.00 · 20.0%
Y
4.00 · 40.0%
Er
2.00 · 20.0%
Tm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.0002
eV/atom
Corrected total energy
-53.1308
eV
Raw total energy
-53.1308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2145_spg11

Decomposition

ErTm5 Dy7Er2 Y5Er ErTm2

Computed at

2025-03-07 20:59:13

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: agm040949412).

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 agm040949412
data_agm040949412
_cell_length_a     6.26428
_cell_length_b     5.59758
_cell_length_c     9.57097
_cell_angle_alpha  90.00000
_cell_angle_beta   109.10820
_cell_angle_gamma  90.00000
_cell_volume       317.11286
_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 0.13500 0.25000 0.59891 1.00000
  Dy2 Dy 0.86500 0.75000 0.40109 1.00000
  Y1 Y 0.26566 0.75000 0.20164 1.00000
  Y2 Y 0.73434 0.25000 0.79836 1.00000
  Y3 Y 0.66855 0.75000 0.00022 1.00000
  Y4 Y 0.33145 0.25000 0.99978 1.00000
  Er1 Er 0.93230 0.25000 0.20242 1.00000
  Er2 Er 0.06770 0.75000 0.79758 1.00000
  Tm1 Tm 0.53440 0.25000 0.40092 1.00000
  Tm2 Tm 0.46560 0.75000 0.59908 1.00000
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