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Dy4Er3Tm5

Alexandria ALEX

Alex-ID: agm011963167 · Space group: P-1 (#2)

Basic Information

Formula
Dy4Er3Tm5
Alex-ID
agm011963167
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
366.05
ų
Cell a
6.1267
Å
Cell b
7.0798
Å
Cell c
9.3764
Å
α angle
112.17
°
β angle
102.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Er3Tm5
Dy
4.00 · 33.3%
Er
3.00 · 25.0%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
0.0041
eV/atom
Corrected total energy
-54.4116
eV
Raw total energy
-54.4116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
16.5880
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C5_213_spg2

Decomposition

ErTm2 Dy7Er2 ErTm5

Computed at

2025-02-27 04:52:10

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: agm011963167).

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 agm011963167
data_agm011963167
_cell_length_a     6.12666
_cell_length_b     7.07980
_cell_length_c     9.37643
_cell_angle_alpha  112.17260
_cell_angle_beta   102.59131
_cell_angle_gamma  90.00118
_cell_volume       366.04677
_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 0.27737 0.66656 0.83412 1.00000
  Dy2 Dy 0.22200 0.08326 0.16677 1.00000
  Dy3 Dy 0.77800 0.91674 0.83323 1.00000
  Dy4 Dy 0.72263 0.33344 0.16588 1.00000
  Er1 Er 0.72215 0.83243 0.16687 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.27785 0.16757 0.83313 1.00000
  Tm1 Tm 0.22203 0.58294 0.16619 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.99933 0.25002 0.50100 1.00000
  Tm4 Tm 0.00067 0.74998 0.49900 1.00000
  Tm5 Tm 0.77797 0.41706 0.83381 1.00000
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