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Np3Ti3Zn2

Alexandria ALEX

Alex-ID: agm010087897 · Space group: C2/m (#12)

Basic Information

Formula
Np3Ti3Zn2
Alex-ID
agm010087897
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.29
ų
Cell a
6.7253
Å
Cell b
6.7253
Å
Cell c
5.0739
Å
α angle
70.70
°
β angle
70.70
°
γ angle
42.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Ti3Zn2
Np
3.00 · 37.5%
Ti
3.00 · 37.5%
Zn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2974
eV/atom
Formation energy
0.1898
eV/atom
Corrected total energy
-63.5450
eV
Raw total energy
-63.5450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.9655
Total magnetisation
0.4977
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

Ti3Zn2 Np

Computed at

2024-03-08 13:27:55.635698

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: agm010087897).

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 agm010087897
data_agm010087897
_cell_length_a     6.72531
_cell_length_b     6.72531
_cell_length_c     5.07386
_cell_angle_alpha  70.70451
_cell_angle_beta   70.70451
_cell_angle_gamma  42.61779
_cell_volume       145.28605
_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 0.09559 0.09559 0.32543 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Np3 Np 0.90441 0.90441 0.67457 1.00000
  Ti1 Ti 0.62764 0.62764 0.88770 1.00000
  Ti2 Ti 0.37236 0.37236 0.11230 1.00000
  Ti3 Ti 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.74234 0.74234 0.29888 1.00000
  Zn2 Zn 0.25766 0.25766 0.70112 1.00000
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