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Pu8InFe4

Alexandria ALEX

Alex-ID: agm097645933 · Space group: P1 (#1)

Basic Information

Formula
Pu8InFe4
Alex-ID
agm097645933
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
250.05
ų
Cell a
3.1130
Å
Cell b
9.4006
Å
Cell c
10.0688
Å
α angle
120.83
°
β angle
96.48
°
γ angle
91.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu8InFe4
Pu
8.00 · 61.5%
In
1.00 · 7.7%
Fe
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1935
eV/atom
Formation energy
0.1383
eV/atom
Corrected total energy
-149.4775
eV
Raw total energy
-149.4775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
36.3949
Total magnetisation
3.6313
μB

Additional Information

Prototype ID

AB4C8_1147_spg1

Decomposition

PuIn Pu PuFe2

Computed at

2025-06-21 20:51:54

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: agm097645933).

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 agm097645933
data_agm097645933
_cell_length_a     3.11299
_cell_length_b     9.40059
_cell_length_c     10.06882
_cell_angle_alpha  120.83107
_cell_angle_beta   96.48152
_cell_angle_gamma  91.74274
_cell_volume       250.04724
_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 0.61086 0.17139 0.81095 1.00000
  Pu2 Pu 0.67822 0.71445 0.02937 1.00000
  Pu3 Pu 0.30716 0.72216 0.34387 1.00000
  Pu4 Pu 0.14719 0.23369 0.36166 1.00000
  Pu5 Pu 0.58000 0.79845 0.64117 1.00000
  Pu6 Pu 0.53291 0.37457 0.63783 1.00000
  Pu7 Pu 0.63935 0.38911 0.15709 1.00000
  Pu8 Pu 0.55212 0.94142 0.28397 1.00000
  In1 In 0.19069 0.00138 0.98952 1.00000
  Fe1 Fe 0.09637 0.64142 0.79376 1.00000
  Fe2 Fe 0.12071 0.44587 0.92176 1.00000
  Fe3 Fe 0.95230 0.52385 0.46693 1.00000
  Fe4 Fe 0.09213 0.04224 0.56213 1.00000
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