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Dy4Er3Tm4

Alexandria ALEX

Alex-ID: agm003380201 · Space group: Immm (#71)

Basic Information

Formula
Dy4Er3Tm4
Alex-ID
agm003380201
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
336.13
ų
Cell a
3.4711
Å
Cell b
5.5254
Å
Cell c
17.8297
Å
α angle
81.04
°
β angle
84.40
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Er3Tm4
Dy
4.00 · 36.4%
Er
3.00 · 27.3%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
0.0661
eV/atom
Corrected total energy
-49.2625
eV
Raw total energy
-49.2625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8005
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

ErTm2 Dy7Er2 ErTm5

Computed at

2022-02-09 02:24:10.801876

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: agm003380201).

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 agm003380201
data_agm003380201
_cell_length_a     3.47107
_cell_length_b     5.52541
_cell_length_c     17.82970
_cell_angle_alpha  81.03974
_cell_angle_beta   84.39565
_cell_angle_gamma  89.99360
_cell_volume       336.12943
_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 0.59049 0.09083 0.81934 1.00000
  Dy2 Dy 0.26714 0.26682 0.46630 1.00000
  Dy3 Dy 0.73289 0.73324 0.53363 1.00000
  Dy4 Dy 0.40954 0.90919 0.18068 1.00000
  Er1 Er 0.13689 0.63662 0.72716 1.00000
  Er2 Er 0.86313 0.36339 0.27287 1.00000
  Er3 Er 0.00001 0.00001 0.00002 1.00000
  Tm1 Tm 0.54622 0.54597 0.90882 1.00000
  Tm2 Tm 0.45379 0.45404 0.09123 1.00000
  Tm3 Tm 0.31887 0.81962 0.36067 1.00000
  Tm4 Tm 0.68117 0.18042 0.63930 1.00000
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