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Pm2Dy(PuTe2)3

Alexandria ALEX

Alex-ID: agm004617543 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Dy(PuTe2)3
Alex-ID
agm004617543
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.82
ų
Cell a
4.4194
Å
Cell b
8.8757
Å
Cell c
9.8969
Å
α angle
102.60
°
β angle
102.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy(PuTe2)3
Pm
2.00 · 16.7%
Dy
1.00 · 8.3%
Pu
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.2449
eV/atom
Corrected total energy
-90.8895
eV
Raw total energy
-90.8895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
35.0383
Total magnetisation
5.8035
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

DyPuTe2 PmPuTe2

Computed at

2022-06-30 17:30:56.704046

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: agm004617543).

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 agm004617543
data_agm004617543
_cell_length_a     4.41943
_cell_length_b     8.87569
_cell_length_c     9.89695
_cell_angle_alpha  102.59696
_cell_angle_beta   102.90130
_cell_angle_gamma  90.00000
_cell_volume       368.81919
_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
  Pm1 Pm 0.83318 0.66282 0.66636 1.00000
  Pm2 Pm 0.16682 0.33718 0.33364 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.83144 0.16372 0.66288 1.00000
  Pu3 Pu 0.16856 0.83628 0.33712 1.00000
  Te1 Te 0.33527 0.91833 0.67054 1.00000
  Te2 Te 0.66597 0.58799 0.33195 1.00000
  Te3 Te 0.66473 0.08167 0.32946 1.00000
  Te4 Te 0.99878 0.24536 0.99756 1.00000
  Te5 Te 0.00122 0.75464 0.00244 1.00000
  Te6 Te 0.33403 0.41201 0.66805 1.00000
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