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Y2Zr2Np5

Alexandria ALEX

Alex-ID: agm010032901 · Space group: P1 (#1)

Basic Information

Formula
Y2Zr2Np5
Alex-ID
agm010032901
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
207.81
ų
Cell a
5.1873
Å
Cell b
5.9671
Å
Cell c
7.8821
Å
α angle
80.85
°
β angle
68.37
°
γ angle
66.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Zr2Np5
Y
2.00 · 22.2%
Zr
2.00 · 22.2%
Np
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2967
eV/atom
Formation energy
0.2967
eV/atom
Corrected total energy
-92.0555
eV
Raw total energy
-92.0555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
21.9843
Total magnetisation
2.4705
μB

Additional Information

Prototype ID

A2B2C5_368_spg12

Decomposition

Y Zr Np

Computed at

2024-04-06 14:58:54

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: agm010032901).

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 agm010032901
data_agm010032901
_cell_length_a     5.18732
_cell_length_b     5.96705
_cell_length_c     7.88212
_cell_angle_alpha  80.85209
_cell_angle_beta   68.37011
_cell_angle_gamma  66.39872
_cell_volume       207.80658
_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 0.88074 0.61756 0.92931 1.00000
  Y2 Y 0.51984 0.24470 0.00968 1.00000
  Zr1 Zr 0.56440 0.52331 0.64582 1.00000
  Zr2 Zr 0.17702 0.51913 0.40333 1.00000
  Np1 Np 0.54415 0.91450 0.35055 1.00000
  Np2 Np 0.26570 0.10611 0.74359 1.00000
  Np3 Np 0.83776 0.16956 0.30957 1.00000
  Np4 Np 0.02574 0.99275 0.56488 1.00000
  Np5 Np 0.18466 0.91237 0.04327 1.00000
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