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Dy3ErTm8

Alexandria ALEX

Alex-ID: agm005961344 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy3ErTm8
Alex-ID
agm005961344
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
435.14
ų
Cell a
7.5720
Å
Cell b
7.5720
Å
Cell c
9.2879
Å
α angle
114.06
°
β angle
114.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ErTm8
Dy
3.00 · 25.0%
Er
1.00 · 8.3%
Tm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.7420
eV/atom
Formation energy
0.7337
eV/atom
Corrected total energy
-45.3413
eV
Raw total energy
-45.3413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
11.6350
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB3C8_9_spg139

Decomposition

ErTm5 Dy5Tm DyTm5

Computed at

2023-09-08 00:39:58.786736

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: agm005961344).

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 agm005961344
data_agm005961344
_cell_length_a     7.57201
_cell_length_b     7.57201
_cell_length_c     9.28790
_cell_angle_alpha  114.05589
_cell_angle_beta   114.05589
_cell_angle_gamma  90.00000
_cell_volume       435.13520
_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 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.87520 0.37435 0.24955 1.00000
  Tm2 Tm 0.37435 0.37435 0.24955 1.00000
  Tm3 Tm 0.12480 0.12480 0.75045 1.00000
  Tm4 Tm 0.62565 0.12480 0.75045 1.00000
  Tm5 Tm 0.37435 0.87520 0.24955 1.00000
  Tm6 Tm 0.87520 0.87520 0.24955 1.00000
  Tm7 Tm 0.62565 0.62565 0.75045 1.00000
  Tm8 Tm 0.12480 0.62565 0.75045 1.00000
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