Navigation

HEAS Data Platform · Materials Science Database

PmEr2PuS4

Alexandria ALEX

Alex-ID: agm047014358 · Space group: Imma (#74)

Basic Information

Formula
PmEr2PuS4
Alex-ID
agm047014358
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
343.40
ų
Cell a
7.8601
Å
Cell b
7.8601
Å
Cell c
7.8601
Å
α angle
120.06
°
β angle
119.93
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr2PuS4
Pm
2.00 · 12.5%
Er
4.00 · 25.0%
Pu
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-2.2827
eV/atom
Corrected total energy
-125.9598
eV
Raw total energy
-120.6521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
17.3254
Total magnetisation
11.5913
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Pm3Er2PuS6 Er2PuS3

Computed at

2024-11-09 02:21:19.534083

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: agm047014358).

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 agm047014358
data_agm047014358
_cell_length_a     7.86006
_cell_length_b     7.86006
_cell_length_c     7.86006
_cell_angle_alpha  120.05817
_cell_angle_beta   119.92909
_cell_angle_gamma  90.01106
_cell_volume       343.40272
_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 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  S1 S 0.24716 0.75712 0.00996 1.00000
  S2 S 0.24716 0.23721 0.49004 1.00000
  S3 S 0.75284 0.76279 0.50996 1.00000
  S4 S 0.75284 0.24288 0.99004 1.00000
  S5 S 0.24977 0.75489 0.49488 1.00000
  S6 S 0.76001 0.75489 0.00512 1.00000
  S7 S 0.23999 0.24511 0.99488 1.00000
  S8 S 0.75023 0.24511 0.50512 1.00000
Get direct link