Navigation

HEAS Data Platform · Materials Science Database

Y2Er3PuSe6

Alexandria ALEX

Alex-ID: agm034956857 · Space group: C2/m (#12)

Basic Information

Formula
Y2Er3PuSe6
Alex-ID
agm034956857
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.08
ų
Cell a
9.1071
Å
Cell b
9.1071
Å
Cell c
8.1634
Å
α angle
76.97
°
β angle
103.03
°
γ angle
154.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er3PuSe6
Y
2.00 · 16.7%
Er
3.00 · 25.0%
Pu
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.7099
eV/atom
Corrected total energy
-82.4087
eV
Raw total energy
-82.4087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
9.0802
Total magnetisation
-6.0320
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Y2Er3PuSe6

Computed at

2024-12-12 01:45:22

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: agm034956857).

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 agm034956857
data_agm034956857
_cell_length_a     9.10710
_cell_length_b     9.10710
_cell_length_c     8.16336
_cell_angle_alpha  76.96618
_cell_angle_beta   103.03382
_cell_angle_gamma  154.25836
_cell_volume       286.08136
_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 0.16463 0.83537 0.33647 1.00000
  Y2 Y 0.83537 0.16463 0.66353 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.83555 0.16445 0.17173 1.00000
  Er3 Er 0.16445 0.83555 0.82827 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.66890 0.33110 0.58834 1.00000
  Se2 Se 0.33227 0.66773 0.91972 1.00000
  Se3 Se 0.33110 0.66890 0.41166 1.00000
  Se4 Se 0.00122 0.99878 0.75697 1.00000
  Se5 Se 0.99878 0.00122 0.24303 1.00000
  Se6 Se 0.66773 0.33227 0.08028 1.00000
Get direct link