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Dy2Tm3Pu

Alexandria ALEX

Alex-ID: agm005889181 · Space group: Imma (#74)

Basic Information

Formula
Dy2Tm3Pu
Alex-ID
agm005889181
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
362.75
ų
Cell a
9.3609
Å
Cell b
11.9119
Å
Cell c
8.6796
Å
α angle
27.18
°
β angle
57.37
°
γ angle
66.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Tm3Pu
Dy
4.00 · 33.3%
Tm
6.00 · 50.0%
Pu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
0.1062
eV/atom
Corrected total energy
-72.6328
eV
Raw total energy
-72.6328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
19.4627
Total magnetisation
10.8805
μB

Additional Information

Prototype ID

AB2C3_2062_spg74

Decomposition

Dy5Tm DyTm5 Pu

Computed at

2023-08-17 21:51:11.750068

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: agm005889181).

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 agm005889181
data_agm005889181
_cell_length_a     9.36094
_cell_length_b     11.91190
_cell_length_c     8.67965
_cell_angle_alpha  27.18267
_cell_angle_beta   57.36764
_cell_angle_gamma  66.86344
_cell_volume       362.75122
_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 0.85337 0.38170 0.35472 1.00000
  Dy2 Dy 0.58979 0.11830 0.14528 1.00000
  Dy3 Dy 0.41021 0.88170 0.85472 1.00000
  Dy4 Dy 0.14663 0.61830 0.64528 1.00000
  Tm1 Tm 0.38456 0.25000 0.75000 1.00000
  Tm2 Tm 0.61544 0.75000 0.25000 1.00000
  Tm3 Tm 0.14630 0.97977 0.56181 1.00000
  Tm4 Tm 0.68787 0.52023 0.93819 1.00000
  Tm5 Tm 0.85370 0.02023 0.43819 1.00000
  Tm6 Tm 0.31213 0.47977 0.06181 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
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