Navigation

HEAS Data Platform · Materials Science Database

Ce2Pm(PuS2)3

Alexandria ALEX

Alex-ID: agm040306533 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pm(PuS2)3
Alex-ID
agm040306533
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.40
ų
Cell a
6.9104
Å
Cell b
6.9104
Å
Cell c
6.9089
Å
α angle
80.41
°
β angle
80.41
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pm(PuS2)3
Ce
2.00 · 16.7%
Pm
1.00 · 8.3%
Pu
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-2.2451
eV/atom
Corrected total energy
-111.3202
eV
Raw total energy
-107.3395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
27.0634
Total magnetisation
18.2109
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

PmPu2S3 Ce2PuS3

Computed at

2024-11-03 03:47:12.852744

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: agm040306533).

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 agm040306533
data_agm040306533
_cell_length_a     6.91044
_cell_length_b     6.91044
_cell_length_c     6.90887
_cell_angle_alpha  80.40847
_cell_angle_beta   80.40847
_cell_angle_gamma  119.99723
_cell_volume       269.40256
_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
  Ce1 Ce 0.66652 0.33348 0.50000 1.00000
  Ce2 Ce 0.33348 0.66652 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.83380 0.16620 0.00000 1.00000
  Pu2 Pu 0.16620 0.83380 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  S1 S 0.57992 0.91400 0.75821 1.00000
  S2 S 0.75221 0.75221 0.24164 1.00000
  S3 S 0.42008 0.08600 0.24179 1.00000
  S4 S 0.91400 0.57992 0.75821 1.00000
  S5 S 0.24779 0.24779 0.75836 1.00000
  S6 S 0.08600 0.42008 0.24179 1.00000
Get direct link