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DyY3Tm8

Alexandria ALEX

Alex-ID: agm017239208 · Space group: P1 (#1)

Basic Information

Formula
DyY3Tm8
Alex-ID
agm017239208
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
372.52
ų
Cell a
6.6249
Å
Cell b
7.1752
Å
Cell c
9.0838
Å
α angle
66.73
°
β angle
72.46
°
γ angle
74.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY3Tm8
Dy
1.00 · 8.3%
Y
3.00 · 25.0%
Tm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.0005
eV/atom
Corrected total energy
-59.7715
eV
Raw total energy
-59.7715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
21.0262
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C8_571_spg12

Decomposition

Y5Tm YTm2 DyTm5

Computed at

2025-02-03 09:31:21

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: agm017239208).

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 agm017239208
data_agm017239208
_cell_length_a     6.62489
_cell_length_b     7.17519
_cell_length_c     9.08376
_cell_angle_alpha  66.72578
_cell_angle_beta   72.46166
_cell_angle_gamma  74.30184
_cell_volume       372.51888
_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 0.89055 0.96943 0.36212 1.00000
  Y1 Y 0.55796 0.63531 0.69812 1.00000
  Y2 Y 0.10897 0.02580 0.64282 1.00000
  Y3 Y 0.44418 0.35976 0.30657 1.00000
  Tm1 Tm 0.44469 0.85932 0.30615 1.00000
  Tm2 Tm 0.77706 0.19045 0.97598 1.00000
  Tm3 Tm 0.11249 0.52443 0.64163 1.00000
  Tm4 Tm 0.77901 0.69216 0.97611 1.00000
  Tm5 Tm 0.22050 0.30352 0.02913 1.00000
  Tm6 Tm 0.88844 0.47182 0.36266 1.00000
  Tm7 Tm 0.55509 0.13647 0.69895 1.00000
  Tm8 Tm 0.22275 0.80463 0.03008 1.00000
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