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Pu2CrFeN5

Alexandria ALEX

Alex-ID: agm005164233 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pu2CrFeN5
Alex-ID
agm005164233
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
198.55
ų
Cell a
3.2326
Å
Cell b
6.7020
Å
Cell c
9.4435
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2CrFeN5
Pu
4.00 · 22.2%
Cr
2.00 · 11.1%
Fe
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1266
eV/atom
Formation energy
-0.8948
eV/atom
Corrected total energy
-189.1303
eV
Raw total energy
-189.1302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
25.1193
Total magnetisation
0.6963
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Pu3CrN6 Pu2FeN3 CrN FeN

Computed at

2023-01-16 19:05:25.574812

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: agm005164233).

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 agm005164233
data_agm005164233
_cell_length_a     3.23255
_cell_length_b     6.70203
_cell_length_c     9.44354
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.95515
_cell_volume       198.55244
_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 0.86380 0.72760 0.80909 1.00000
  Pu2 Pu 0.12300 0.24599 0.67726 1.00000
  Pu3 Pu 0.13620 0.27240 0.30909 1.00000
  Pu4 Pu 0.87700 0.75401 0.17726 1.00000
  Cr1 Cr 0.56322 0.12644 0.95630 1.00000
  Cr2 Cr 0.43678 0.87356 0.45630 1.00000
  Fe1 Fe 0.79283 0.58566 0.51834 1.00000
  Fe2 Fe 0.20717 0.41434 0.01834 1.00000
  N1 N 0.35573 0.71146 0.00165 1.00000
  N2 N 0.69161 0.38322 0.87527 1.00000
  N3 N 0.50407 0.00814 0.78832 1.00000
  N4 N 0.29384 0.58767 0.65215 1.00000
  N5 N 0.95163 0.90325 0.54559 1.00000
  N6 N 0.64427 0.28854 0.50165 1.00000
  N7 N 0.30839 0.61678 0.37527 1.00000
  N8 N 0.49593 0.99186 0.28832 1.00000
  N9 N 0.70616 0.41233 0.15215 1.00000
  N10 N 0.04837 0.09675 0.04559 1.00000
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