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Y2Np2Ti5

Alexandria ALEX

Alex-ID: agm009778639 · Space group: P-1 (#2)

Basic Information

Formula
Y2Np2Ti5
Alex-ID
agm009778639
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
189.16
ų
Cell a
5.2011
Å
Cell b
6.0975
Å
Cell c
7.1717
Å
α angle
57.63
°
β angle
91.73
°
γ angle
82.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Np2Ti5
Y
2.00 · 22.2%
Np
2.00 · 22.2%
Ti
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3352
eV/atom
Formation energy
0.3352
eV/atom
Corrected total energy
-75.2658
eV
Raw total energy
-75.2658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
17.9490
Total magnetisation
4.5518
μB

Additional Information

Prototype ID

A2B2C5_241_spg12

Decomposition

Y Np Ti

Computed at

2024-04-06 15:03:29

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: agm009778639).

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 agm009778639
data_agm009778639
_cell_length_a     5.20108
_cell_length_b     6.09746
_cell_length_c     7.17168
_cell_angle_alpha  57.63462
_cell_angle_beta   91.72710
_cell_angle_gamma  82.58652
_cell_volume       189.15917
_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
  Y1 Y 0.73001 0.54503 0.62620 1.00000
  Y2 Y 0.26999 0.45497 0.37380 1.00000
  Np1 Np 0.44356 0.95001 0.86507 1.00000
  Np2 Np 0.55644 0.04999 0.13493 1.00000
  Ti1 Ti 0.75963 0.52441 0.08441 1.00000
  Ti2 Ti 0.24037 0.47559 0.91559 1.00000
  Ti3 Ti 0.16054 0.97534 0.39153 1.00000
  Ti4 Ti 0.83946 0.02466 0.60847 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
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