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PmPu2PtN4

Alexandria ALEX

Alex-ID: agm004776007 · Space group: Cmcm (#63)

Basic Information

Formula
PmPu2PtN4
Alex-ID
agm004776007
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
249.51
ų
Cell a
3.6366
Å
Cell b
6.1170
Å
Cell c
11.7475
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPu2PtN4
Pm
2.00 · 12.5%
Pu
4.00 · 25.0%
Pt
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2187
eV/atom
Formation energy
-1.0890
eV/atom
Corrected total energy
-160.0495
eV
Raw total energy
-160.0495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
24.7540
Total magnetisation
13.9957
μB

Additional Information

Prototype ID

ABC2D4_388_spg63

Decomposition

PmPt5 Pm2PtN2 Pu2N3 N2

Computed at

2022-07-18 10:36:16.318185

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: agm004776007).

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 agm004776007
data_agm004776007
_cell_length_a     3.63665
_cell_length_b     6.11700
_cell_length_c     11.74747
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.29297
_cell_volume       249.51410
_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
  Pm1 Pm 0.06443 0.12885 0.75000 1.00000
  Pm2 Pm 0.93557 0.87115 0.25000 1.00000
  Pu1 Pu 0.36742 0.73483 0.56038 1.00000
  Pu2 Pu 0.63258 0.26517 0.06038 1.00000
  Pu3 Pu 0.63258 0.26517 0.43962 1.00000
  Pu4 Pu 0.36742 0.73483 0.93962 1.00000
  Pt1 Pt 0.77081 0.54163 0.75000 1.00000
  Pt2 Pt 0.22919 0.45837 0.25000 1.00000
  N1 N 0.25114 0.50228 0.08316 1.00000
  N2 N 0.74886 0.49772 0.58316 1.00000
  N3 N 0.74886 0.49772 0.91684 1.00000
  N4 N 0.25114 0.50228 0.41684 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.43975 0.87950 0.75000 1.00000
  N8 N 0.56025 0.12050 0.25000 1.00000
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