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Dy(Tm3Ge4)2

Alexandria ALEX

Alex-ID: agm072923151 · Space group: R-3 (#148)

Basic Information

Formula
Dy(Tm3Ge4)2
Alex-ID
agm072923151
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
343.97
ų
Cell a
7.4827
Å
Cell b
7.4827
Å
Cell c
7.4827
Å
α angle
67.56
°
β angle
67.56
°
γ angle
67.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Tm3Ge4)2
Dy
1.00 · 6.7%
Tm
6.00 · 40.0%
Ge
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1833
eV/atom
Formation energy
-0.6241
eV/atom
Corrected total energy
-77.7332
eV
Raw total energy
-77.7332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Dy3Ge4 TmGe Tm3Ge4

Computed at

2024-10-06 07:13:53.829379

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: agm072923151).

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 agm072923151
data_agm072923151
_cell_length_a     7.48265
_cell_length_b     7.48265
_cell_length_c     7.48265
_cell_angle_alpha  67.55747
_cell_angle_beta   67.55747
_cell_angle_gamma  67.55747
_cell_volume       343.96630
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.17004 0.66225 0.40461 1.00000
  Tm2 Tm 0.40461 0.17004 0.66225 1.00000
  Tm3 Tm 0.66225 0.40461 0.17004 1.00000
  Tm4 Tm 0.82996 0.33775 0.59539 1.00000
  Tm5 Tm 0.59539 0.82996 0.33775 1.00000
  Tm6 Tm 0.33775 0.59539 0.82996 1.00000
  Ge1 Ge 0.28674 0.28674 0.28674 1.00000
  Ge2 Ge 0.71326 0.71326 0.71326 1.00000
  Ge3 Ge 0.82942 0.02663 0.43563 1.00000
  Ge4 Ge 0.43563 0.82942 0.02663 1.00000
  Ge5 Ge 0.02663 0.43563 0.82942 1.00000
  Ge6 Ge 0.17058 0.97337 0.56437 1.00000
  Ge7 Ge 0.56437 0.17058 0.97337 1.00000
  Ge8 Ge 0.97337 0.56437 0.17058 1.00000
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