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Y2Np3Fe2

Alexandria ALEX

Alex-ID: agm009658487 · Space group: C2/m (#12)

Basic Information

Formula
Y2Np3Fe2
Alex-ID
agm009658487
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.73
ų
Cell a
6.9041
Å
Cell b
6.9041
Å
Cell c
7.9788
Å
α angle
53.81
°
β angle
53.81
°
γ angle
30.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Np3Fe2
Y
2.00 · 28.6%
Np
3.00 · 42.9%
Fe
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2979
eV/atom
Formation energy
0.2473
eV/atom
Corrected total energy
-66.9426
eV
Raw total energy
-66.9426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
16.2954
Total magnetisation
8.8578
μB

Additional Information

Prototype ID

A2B2C3_105_spg12

Decomposition

Y3(NpFe2)2 Y Np

Computed at

2024-03-25 11:34:17.775763

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: agm009658487).

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 agm009658487
data_agm009658487
_cell_length_a     6.90411
_cell_length_b     6.90411
_cell_length_c     7.97885
_cell_angle_alpha  53.80766
_cell_angle_beta   53.80766
_cell_angle_gamma  30.51861
_cell_volume       152.73183
_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 0.30759 0.16684 0.82699 1.00000
  Y2 Y 0.83316 0.69241 0.17301 1.00000
  Np1 Np 0.07033 0.92967 0.50000 1.00000
  Np2 Np 0.53111 0.39034 0.19195 1.00000
  Np3 Np 0.60966 0.46889 0.80805 1.00000
  Fe1 Fe 0.23537 0.09456 0.52954 1.00000
  Fe2 Fe 0.90544 0.76463 0.47046 1.00000
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