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PmDy2PuTe4

Alexandria ALEX

Alex-ID: agm034278145 · Space group: P2/m (#10)

Basic Information

Formula
PmDy2PuTe4
Alex-ID
agm034278145
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
240.95
ų
Cell a
7.6379
Å
Cell b
4.3701
Å
Cell c
7.6361
Å
α angle
90.00
°
β angle
109.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy2PuTe4
Pm
1.00 · 12.5%
Dy
2.00 · 25.0%
Pu
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-1.2850
eV/atom
Corrected total energy
-51.1368
eV
Raw total energy
-51.1368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
12.3052
Total magnetisation
-6.0450
μB

Additional Information

Prototype ID

ABC2D4_163_spg10

Decomposition

PmDyTe2 DyPuTe2

Computed at

2025-07-01 12:28:44

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: agm034278145).

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 agm034278145
data_agm034278145
_cell_length_a     7.63789
_cell_length_b     4.37015
_cell_length_c     7.63607
_cell_angle_alpha  90.00000
_cell_angle_beta   109.03156
_cell_angle_gamma  90.00000
_cell_volume       240.94998
_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 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.75636 0.50000 0.75046 1.00000
  Te2 Te 0.24364 0.50000 0.24954 1.00000
  Te3 Te 0.24225 0.00000 0.74570 1.00000
  Te4 Te 0.75775 0.00000 0.25430 1.00000
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