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Zr2Np2Ti3

Alexandria ALEX

Alex-ID: agm009437523 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Np2Ti3
Alex-ID
agm009437523
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.27
ų
Cell a
10.1524
Å
Cell b
10.1524
Å
Cell c
2.9568
Å
α angle
103.71
°
β angle
103.71
°
γ angle
27.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Np2Ti3
Zr
2.00 · 28.6%
Np
2.00 · 28.6%
Ti
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1694
eV/atom
Formation energy
0.1694
eV/atom
Corrected total energy
-65.4766
eV
Raw total energy
-65.4765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.0816
Total magnetisation
2.4811
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

Zr Np Ti

Computed at

2024-03-08 13:30:06.181976

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: agm009437523).

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 agm009437523
data_agm009437523
_cell_length_a     10.15240
_cell_length_b     10.15240
_cell_length_c     2.95684
_cell_angle_alpha  103.70815
_cell_angle_beta   103.70815
_cell_angle_gamma  27.45608
_cell_volume       136.27247
_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
  Zr1 Zr 0.70781 0.70781 0.71419 1.00000
  Zr2 Zr 0.29219 0.29219 0.28581 1.00000
  Np1 Np 0.56083 0.56083 0.96743 1.00000
  Np2 Np 0.43917 0.43917 0.03257 1.00000
  Ti1 Ti 0.86523 0.86523 0.81485 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Ti3 Ti 0.13477 0.13477 0.18515 1.00000
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