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Pu3Th(MnSi)4

Alexandria ALEX

Alex-ID: agm020909899 · Space group: P4mm (#99)

Basic Information

Formula
Pu3Th(MnSi)4
Alex-ID
agm020909899
Elements
4
Sites
12
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
219.42
ų
Cell a
4.0380
Å
Cell b
4.0380
Å
Cell c
13.4563
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Th(MnSi)4
Pu
3.00 · 25.0%
Th
1.00 · 8.3%
Mn
4.00 · 33.3%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-0.3678
eV/atom
Corrected total energy
-113.2025
eV
Raw total energy
-113.2025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.9846
Total magnetisation
-1.4611
μB

Additional Information

Prototype ID

AB3C4D4_4_spg99

Decomposition

PuMnSi Th(MnSi)2 Pu

Computed at

2025-01-07 01:39:58

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: agm020909899).

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 agm020909899
data_agm020909899
_cell_length_a     4.03804
_cell_length_b     4.03804
_cell_length_c     13.45633
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.41566
_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
  Pu1 Pu 0.00000 0.00000 0.67537 1.00000
  Pu2 Pu 0.50000 0.50000 0.34959 1.00000
  Pu3 Pu 0.50000 0.50000 0.83909 1.00000
  Th1 Th 0.00000 0.00000 0.16488 1.00000
  Mn1 Mn 0.00000 0.50000 0.99229 1.00000
  Mn2 Mn 0.00000 0.50000 0.49834 1.00000
  Mn3 Mn 0.50000 0.00000 0.99229 1.00000
  Mn4 Mn 0.50000 0.00000 0.49834 1.00000
  Si1 Si 0.00000 0.00000 0.40113 1.00000
  Si2 Si 0.00000 0.00000 0.89771 1.00000
  Si3 Si 0.50000 0.50000 0.09085 1.00000
  Si4 Si 0.50000 0.50000 0.59944 1.00000
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