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Y2Np5Sc2

Alexandria ALEX

Alex-ID: agm009707017 · Space group: P-1 (#2)

Basic Information

Formula
Y2Np5Sc2
Alex-ID
agm009707017
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
207.78
ų
Cell a
6.1938
Å
Cell b
6.9214
Å
Cell c
5.6455
Å
α angle
86.70
°
β angle
118.61
°
γ angle
101.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Np5Sc2
Y
2.00 · 22.2%
Np
5.00 · 55.6%
Sc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2384
eV/atom
Formation energy
0.2384
eV/atom
Corrected total energy
-88.1469
eV
Raw total energy
-88.1469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
20.2960
Total magnetisation
1.0970
μB

Additional Information

Prototype ID

A2B2C5_552_spg12

Decomposition

Y Np Sc

Computed at

2024-04-01 11:01:45

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: agm009707017).

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 agm009707017
data_agm009707017
_cell_length_a     6.19385
_cell_length_b     6.92145
_cell_length_c     5.64550
_cell_angle_alpha  86.69836
_cell_angle_beta   118.61016
_cell_angle_gamma  101.77321
_cell_volume       207.77689
_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 0.32349 0.09145 0.64394 1.00000
  Y2 Y 0.67651 0.90855 0.35606 1.00000
  Np1 Np 0.97197 0.40292 0.66835 1.00000
  Np2 Np 0.02803 0.59708 0.33165 1.00000
  Np3 Np 0.13102 0.70909 0.97004 1.00000
  Np4 Np 0.86898 0.29091 0.02996 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.54418 0.62511 0.77401 1.00000
  Sc2 Sc 0.45582 0.37489 0.22599 1.00000
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