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Nd3Tm(PuSe3)2

Alexandria ALEX

Alex-ID: agm034756476 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Tm(PuSe3)2
Alex-ID
agm034756476
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.61
ų
Cell a
9.3271
Å
Cell b
9.3271
Å
Cell c
8.3676
Å
α angle
76.62
°
β angle
103.38
°
γ angle
154.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Tm(PuSe3)2
Nd
3.00 · 25.0%
Tm
1.00 · 8.3%
Pu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.7216
eV/atom
Corrected total energy
-89.0559
eV
Raw total energy
-89.0559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
19.3484
Total magnetisation
11.5315
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

NdTmSe2 Nd2PuSe3 Tm2Pu3Se5

Computed at

2025-01-19 06:58:26

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: agm034756476).

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 agm034756476
data_agm034756476
_cell_length_a     9.32708
_cell_length_b     9.32708
_cell_length_c     8.36756
_cell_angle_alpha  76.61858
_cell_angle_beta   103.38142
_cell_angle_gamma  154.30343
_cell_volume       306.61310
_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
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.83159 0.16841 0.66651 1.00000
  Nd3 Nd 0.16841 0.83159 0.33349 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.83400 0.16600 0.16641 1.00000
  Pu2 Pu 0.16600 0.83400 0.83359 1.00000
  Se1 Se 0.33850 0.66150 0.41432 1.00000
  Se2 Se 0.66871 0.33129 0.07849 1.00000
  Se3 Se 0.66150 0.33850 0.58568 1.00000
  Se4 Se 0.00035 0.99965 0.73746 1.00000
  Se5 Se 0.99965 0.00035 0.26254 1.00000
  Se6 Se 0.33129 0.66871 0.92151 1.00000
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