Navigation

HEAS Data Platform · Materials Science Database

PmDy(PuTe2)2

Alexandria ALEX

Alex-ID: agm036775698 · Space group: Imma (#74)

Basic Information

Formula
PmDy(PuTe2)2
Alex-ID
agm036775698
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
488.51
ų
Cell a
8.8402
Å
Cell b
8.8402
Å
Cell c
8.8402
Å
α angle
120.07
°
β angle
119.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy(PuTe2)2
Pm
2.00 · 12.5%
Dy
2.00 · 12.5%
Pu
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-1.2409
eV/atom
Corrected total energy
-121.0250
eV
Raw total energy
-121.0250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
40.7680
Total magnetisation
-23.8945
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

DyPuTe2 PmPuTe2

Computed at

2024-11-13 21:08:16.308050

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: agm036775698).

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 agm036775698
data_agm036775698
_cell_length_a     8.84016
_cell_length_b     8.84016
_cell_length_c     8.84016
_cell_angle_alpha  120.06523
_cell_angle_beta   119.93193
_cell_angle_gamma  90.00250
_cell_volume       488.51097
_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 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Pu4 Pu 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.75432 0.25175 0.50257 1.00000
  Te2 Te 0.24918 0.25175 0.99743 1.00000
  Te3 Te 0.75082 0.74825 0.00257 1.00000
  Te4 Te 0.24568 0.74825 0.49743 1.00000
  Te5 Te 0.75123 0.74767 0.49644 1.00000
  Te6 Te 0.75123 0.25479 0.00356 1.00000
  Te7 Te 0.24877 0.74521 0.99644 1.00000
  Te8 Te 0.24877 0.25233 0.50356 1.00000
Get direct link