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Dy3Tm5Ge

Alexandria ALEX

Alex-ID: agm072736720 · Space group: P1 (#1)

Basic Information

Formula
Dy3Tm5Ge
Alex-ID
agm072736720
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
267.48
ų
Cell a
5.9727
Å
Cell b
6.2731
Å
Cell c
8.2292
Å
α angle
96.39
°
β angle
105.88
°
γ angle
111.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Tm5Ge
Dy
3.00 · 33.3%
Tm
5.00 · 55.6%
Ge
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1535
eV/atom
Formation energy
-0.0901
eV/atom
Corrected total energy
-41.5974
eV
Raw total energy
-41.5974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0519
eV
DOS at Fermi level
12.8702
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C5_1069_spg12

Decomposition

Dy3Tm2Ge3 Dy5Tm DyTm5

Computed at

2024-09-24 09:27:32.355483

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: agm072736720).

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 agm072736720
data_agm072736720
_cell_length_a     5.97266
_cell_length_b     6.27308
_cell_length_c     8.22915
_cell_angle_alpha  96.38611
_cell_angle_beta   105.87702
_cell_angle_gamma  111.77481
_cell_volume       267.47647
_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 0.87406 0.44858 0.03161 1.00000
  Dy2 Dy 0.06510 0.51694 0.47155 1.00000
  Dy3 Dy 0.54197 0.05653 0.57847 1.00000
  Tm1 Tm 0.38826 0.84615 0.93428 1.00000
  Tm2 Tm 0.70279 0.62944 0.66451 1.00000
  Tm3 Tm 0.41924 0.33882 0.23262 1.00000
  Tm4 Tm 0.87201 0.93208 0.32600 1.00000
  Tm5 Tm 0.19456 0.25136 0.77601 1.00000
  Ge1 Ge 0.94201 0.98007 0.98497 1.00000
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