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Y2Np7

Alexandria ALEX

Alex-ID: agm009673607 · Space group: C2/m (#12)

Basic Information

Formula
Y2Np7
Alex-ID
agm009673607
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.61
ų
Cell a
5.8565
Å
Cell b
5.8565
Å
Cell c
11.1267
Å
α angle
69.23
°
β angle
69.23
°
γ angle
35.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Np7
Y
2.00 · 22.2%
Np
7.00 · 77.8%

Energy & Stability

Energy above hull
0.3406
eV/atom
Formation energy
0.3406
eV/atom
Corrected total energy
-100.4459
eV
Raw total energy
-100.4459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
24.8562
Total magnetisation
1.2224
μB

Additional Information

Prototype ID

A2B7_171_spg12

Decomposition

Np Y

Computed at

2024-04-06 14:59:00

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: agm009673607).

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 agm009673607
data_agm009673607
_cell_length_a     5.85646
_cell_length_b     5.85646
_cell_length_c     11.12674
_cell_angle_alpha  69.23294
_cell_angle_beta   69.23294
_cell_angle_gamma  35.68722
_cell_volume       206.60505
_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 0.15689 0.15689 0.94096 1.00000
  Y2 Y 0.84311 0.84311 0.05904 1.00000
  Np1 Np 0.72577 0.72577 0.43742 1.00000
  Np2 Np 0.27423 0.27423 0.56258 1.00000
  Np3 Np 0.09811 0.09811 0.26035 1.00000
  Np4 Np 0.90189 0.90189 0.73965 1.00000
  Np5 Np 0.00000 0.00000 0.50000 1.00000
  Np6 Np 0.54326 0.54326 0.74415 1.00000
  Np7 Np 0.45674 0.45674 0.25585 1.00000
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