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Pu2Ti(CrN2)3

Alexandria ALEX

Alex-ID: agm045657055 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Ti(CrN2)3
Alex-ID
agm045657055
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.74
ų
Cell a
5.5090
Å
Cell b
5.5090
Å
Cell c
5.2243
Å
α angle
80.25
°
β angle
80.25
°
γ angle
120.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ti(CrN2)3
Pu
2.00 · 16.7%
Ti
1.00 · 8.3%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1661
eV/atom
Formation energy
-1.0228
eV/atom
Corrected total energy
-125.4172
eV
Raw total energy
-125.4172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
13.8430
Total magnetisation
14.0757
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

PuCrN2 TiN CrN

Computed at

2024-08-08 02:40:24.655778

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: agm045657055).

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 agm045657055
data_agm045657055
_cell_length_a     5.50904
_cell_length_b     5.50904
_cell_length_c     5.22429
_cell_angle_alpha  80.24509
_cell_angle_beta   80.24509
_cell_angle_gamma  120.28680
_cell_volume       128.74013
_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 0.66770 0.33230 0.00000 1.00000
  Pu2 Pu 0.33230 0.66770 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.84631 0.15369 0.50000 1.00000
  Cr2 Cr 0.15369 0.84631 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  N1 N 0.59049 0.90808 0.27535 1.00000
  N2 N 0.76945 0.76945 0.72377 1.00000
  N3 N 0.40951 0.09192 0.72465 1.00000
  N4 N 0.90808 0.59049 0.27535 1.00000
  N5 N 0.23055 0.23055 0.27623 1.00000
  N6 N 0.09192 0.40951 0.72465 1.00000
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