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Y3Er(PuTe3)2

Alexandria ALEX

Alex-ID: agm044674592 · Space group: C2/m (#12)

Basic Information

Formula
Y3Er(PuTe3)2
Alex-ID
agm044674592
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.17
ų
Cell a
7.5525
Å
Cell b
7.5525
Å
Cell c
7.6342
Å
α angle
80.50
°
β angle
99.50
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Er(PuTe3)2
Y
3.00 · 25.0%
Er
1.00 · 8.3%
Pu
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-1.2458
eV/atom
Corrected total energy
-86.4156
eV
Raw total energy
-86.4156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
22.8633
Total magnetisation
12.1140
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Er5Te6 YPuTe2 YTe Pu

Computed at

2025-01-22 03:44:29

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: agm044674592).

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 agm044674592
data_agm044674592
_cell_length_a     7.55246
_cell_length_b     7.55246
_cell_length_c     7.63415
_cell_angle_alpha  80.49589
_cell_angle_beta   99.50411
_cell_angle_gamma  60.05084
_cell_volume       356.16941
_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
  Y1 Y 0.17030 0.17030 0.00000 1.00000
  Y2 Y 0.82970 0.82970 0.00000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.33406 0.33406 0.50000 1.00000
  Pu2 Pu 0.66594 0.66594 0.50000 1.00000
  Te1 Te 0.41173 0.91697 0.75012 1.00000
  Te2 Te 0.24320 0.75680 0.24536 1.00000
  Te3 Te 0.58827 0.08303 0.24988 1.00000
  Te4 Te 0.08303 0.58827 0.75012 1.00000
  Te5 Te 0.75680 0.24320 0.75464 1.00000
  Te6 Te 0.91697 0.41173 0.24988 1.00000
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