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PmEr2PuSe4

Alexandria ALEX

Alex-ID: agm004826465 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
PmEr2PuSe4
Alex-ID
agm004826465
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
195.40
ų
Cell a
4.0754
Å
Cell b
7.1431
Å
Cell c
7.1005
Å
α angle
70.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr2PuSe4
Pm
1.00 · 12.5%
Er
2.00 · 25.0%
Pu
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-1.7109
eV/atom
Corrected total energy
-55.8579
eV
Raw total energy
-55.8579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
9.3129
Total magnetisation
-5.9660
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pm3Er2PuSe6 Er2PuSe3

Computed at

2022-07-20 17:06:18.249311

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: agm004826465).

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 agm004826465
data_agm004826465
_cell_length_a     4.07540
_cell_length_b     7.14307
_cell_length_c     7.10051
_cell_angle_alpha  70.96836
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       195.40369
_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 1.00000 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.49999 0.50000 1.00000
  Se1 Se 0.00000 0.76241 0.74379 1.00000
  Se2 Se 1.00000 0.23759 0.25621 1.00000
  Se3 Se 0.50000 0.76064 0.24844 1.00000
  Se4 Se 0.50000 0.23936 0.75156 1.00000
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