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SmPu(MnP)4

Alexandria ALEX

Alex-ID: agm021987166 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SmPu(MnP)4
Alex-ID
agm021987166
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
151.27
ų
Cell a
3.7625
Å
Cell b
3.7625
Å
Cell c
10.6854
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPu(MnP)4
Sm
1.00 · 10.0%
Pu
1.00 · 10.0%
Mn
4.00 · 40.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-0.8385
eV/atom
Corrected total energy
-85.7584
eV
Raw total energy
-85.7584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
12.0966
Total magnetisation
11.1185
μB

Additional Information

Prototype ID

ABC4D4_26_spg123

Decomposition

SmPuP2 Pu5Mn19P12 SmP MnP

Computed at

2024-09-21 21:37:50.668978

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: agm021987166).

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 agm021987166
data_agm021987166
_cell_length_a     3.76254
_cell_length_b     3.76254
_cell_length_c     10.68536
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.26942
_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
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.24656 1.00000
  Mn2 Mn 0.50000 0.00000 0.75344 1.00000
  Mn3 Mn 0.50000 0.00000 0.24656 1.00000
  Mn4 Mn 0.00000 0.50000 0.75344 1.00000
  P1 P 0.00000 0.00000 0.12505 1.00000
  P2 P 0.50000 0.50000 0.63658 1.00000
  P3 P 0.50000 0.50000 0.36342 1.00000
  P4 P 0.00000 0.00000 0.87495 1.00000
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