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Np3(TiCr)2

Alexandria ALEX

Alex-ID: agm009877046 · Space group: R-3m (#166)

Basic Information

Formula
Np3(TiCr)2
Alex-ID
agm009877046
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
116.28
ų
Cell a
4.7273
Å
Cell b
4.7273
Å
Cell c
6.6015
Å
α angle
69.01
°
β angle
69.01
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(TiCr)2
Np
3.00 · 42.9%
Ti
2.00 · 28.6%
Cr
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2953
eV/atom
Formation energy
0.2432
eV/atom
Corrected total energy
-72.1565
eV
Raw total energy
-72.1565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
8.7138
Total magnetisation
0.8859
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

TiCr2 Np Ti

Computed at

2024-03-11 12:22:36.083543

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: agm009877046).

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 agm009877046
data_agm009877046
_cell_length_a     4.72729
_cell_length_b     4.72729
_cell_length_c     6.60150
_cell_angle_alpha  69.01064
_cell_angle_beta   69.01064
_cell_angle_gamma  59.96472
_cell_volume       116.28357
_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
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.36485 0.36485 0.90585 1.00000
  Np3 Np 0.63515 0.63515 0.09415 1.00000
  Ti1 Ti 0.10886 0.10886 0.67317 1.00000
  Ti2 Ti 0.89114 0.89114 0.32683 1.00000
  Cr1 Cr 0.24689 0.24689 0.25931 1.00000
  Cr2 Cr 0.75311 0.75311 0.74069 1.00000
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