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Dy3Tm2Pu

Alexandria ALEX

Alex-ID: agm020075252 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Tm2Pu
Alex-ID
agm020075252
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.31
ų
Cell a
9.2309
Å
Cell b
9.2309
Å
Cell c
9.8726
Å
α angle
57.81
°
β angle
122.19
°
γ angle
148.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Tm2Pu
Dy
6.00 · 50.0%
Tm
4.00 · 33.3%
Pu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
0.0704
eV/atom
Corrected total energy
-73.3280
eV
Raw total energy
-73.3280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
30.5490
Total magnetisation
-12.8622
μB

Additional Information

Prototype ID

AB2C3_4742_spg15

Decomposition

Dy5Tm DyTm5 Pu

Computed at

2025-04-13 20:36:12

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: agm020075252).

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 agm020075252
data_agm020075252
_cell_length_a     9.23092
_cell_length_b     9.23092
_cell_length_c     9.87258
_cell_angle_alpha  57.80623
_cell_angle_beta   122.19377
_cell_angle_gamma  148.87288
_cell_volume       362.30709
_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 0.58360 0.41640 0.96044 1.00000
  Dy2 Dy 0.41640 0.58360 0.03956 1.00000
  Dy3 Dy 0.08184 0.91816 0.70832 1.00000
  Dy4 Dy 0.91816 0.08184 0.29168 1.00000
  Dy5 Dy 0.24987 0.75013 0.62260 1.00000
  Dy6 Dy 0.75013 0.24987 0.37740 1.00000
  Tm1 Tm 0.41753 0.58247 0.54601 1.00000
  Tm2 Tm 0.58247 0.41753 0.45399 1.00000
  Tm3 Tm 0.24959 0.75041 0.12679 1.00000
  Tm4 Tm 0.75041 0.24959 0.87321 1.00000
  Pu1 Pu 0.91814 0.08186 0.79578 1.00000
  Pu2 Pu 0.08186 0.91814 0.20422 1.00000
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