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Pu6In2C

Alexandria ALEX

Alex-ID: agm005779673 · Space group: Fm-3m (#225)

Basic Information

Formula
Pu6In2C
Alex-ID
agm005779673
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
445.84
ų
Cell a
6.8048
Å
Cell b
6.8044
Å
Cell c
9.6289
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6In2C
Pu
12.00 · 66.7%
In
4.00 · 22.2%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-0.0645
eV/atom
Corrected total energy
-202.6707
eV
Raw total energy
-202.6707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
68.3209
Total magnetisation
69.2148
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

PuIn Pu Pu3C2

Computed at

2023-07-06 16:11:52.338239

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: agm005779673).

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 agm005779673
data_agm005779673
_cell_length_a     6.80477
_cell_length_b     6.80442
_cell_length_c     9.62892
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99716
_cell_angle_gamma  90.00000
_cell_volume       445.84317
_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 0.99996 0.99996 0.25095 1.00000
  Pu2 Pu 0.75067 0.75063 0.50002 1.00000
  Pu3 Pu 0.74928 0.74934 1.00000 1.00000
  Pu4 Pu 0.75072 0.24934 0.50000 1.00000
  Pu5 Pu 0.74933 0.25063 0.99998 1.00000
  Pu6 Pu 0.50004 0.49996 0.24905 1.00000
  Pu7 Pu 0.00004 0.00004 0.74905 1.00000
  Pu8 Pu 0.24933 0.24937 0.49998 1.00000
  Pu9 Pu 0.25072 0.25066 0.00000 1.00000
  Pu10 Pu 0.24928 0.75066 0.50000 1.00000
  Pu11 Pu 0.25067 0.74937 0.00002 1.00000
  Pu12 Pu 0.49996 0.50004 0.75095 1.00000
  In1 In 0.99987 0.50004 0.74998 1.00000
  In2 In 0.50013 0.00004 0.75002 1.00000
  In3 In 0.49987 0.99996 0.24998 1.00000
  In4 In 0.00013 0.49996 0.25002 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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