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Tm2Pu3ScSe6

Alexandria ALEX

Alex-ID: agm033359276 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Pu3ScSe6
Alex-ID
agm033359276
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.37
ų
Cell a
6.9672
Å
Cell b
6.9672
Å
Cell c
7.1297
Å
α angle
80.61
°
β angle
99.39
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Pu3ScSe6
Tm
2.00 · 16.7%
Pu
3.00 · 25.0%
Sc
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-1.6086
eV/atom
Corrected total energy
-98.5174
eV
Raw total energy
-98.5174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
25.8939
Total magnetisation
17.7925
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Tm2Pu3Se5 ScSe

Computed at

2025-02-12 22:51:45

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: agm033359276).

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 agm033359276
data_agm033359276
_cell_length_a     6.96724
_cell_length_b     6.96724
_cell_length_c     7.12969
_cell_angle_alpha  80.61188
_cell_angle_beta   99.38812
_cell_angle_gamma  60.01408
_cell_volume       283.37362
_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
  Tm1 Tm 0.33366 0.33366 0.50000 1.00000
  Tm2 Tm 0.66634 0.66634 0.50000 1.00000
  Pu1 Pu 0.16863 0.16863 0.00000 1.00000
  Pu2 Pu 0.83137 0.83137 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.40616 0.92171 0.73522 1.00000
  Se2 Se 0.24871 0.75129 0.26250 1.00000
  Se3 Se 0.59384 0.07829 0.26478 1.00000
  Se4 Se 0.07829 0.59384 0.73522 1.00000
  Se5 Se 0.75129 0.24871 0.73750 1.00000
  Se6 Se 0.92171 0.40616 0.26478 1.00000
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