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Y5(ErNp)3

Alexandria ALEX

Alex-ID: agm008396286 · Space group: P1 (#1)

Basic Information

Formula
Y5(ErNp)3
Alex-ID
agm008396286
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
322.22
ų
Cell a
6.4686
Å
Cell b
6.5797
Å
Cell c
8.3168
Å
α angle
103.14
°
β angle
110.75
°
γ angle
86.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(ErNp)3
Y
5.00 · 45.5%
Er
3.00 · 27.3%
Np
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2690
eV/atom
Formation energy
0.2644
eV/atom
Corrected total energy
-81.9175
eV
Raw total energy
-81.9175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
27.8718
Total magnetisation
2.4980
μB

Additional Information

Prototype ID

A3B3C5_81_spg8

Decomposition

Y5Er YEr5 Np

Computed at

2024-07-14 17:37:02.681497

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: agm008396286).

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 agm008396286
data_agm008396286
_cell_length_a     6.46863
_cell_length_b     6.57966
_cell_length_c     8.31680
_cell_angle_alpha  103.14484
_cell_angle_beta   110.75467
_cell_angle_gamma  86.73633
_cell_volume       322.22208
_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 0.27013 0.38299 0.59486 1.00000
  Y2 Y 0.72724 0.53422 0.43423 1.00000
  Y3 Y 0.15384 0.67409 0.27850 1.00000
  Y4 Y 0.11978 0.78362 0.86785 1.00000
  Y5 Y 0.79420 0.39812 0.84352 1.00000
  Er1 Er 0.54518 0.89723 0.72737 1.00000
  Er2 Er 0.95479 0.14025 0.17584 1.00000
  Er3 Er 0.36731 0.28047 0.00847 1.00000
  Np1 Np 0.54482 0.06606 0.38531 1.00000
  Np2 Np 0.59251 0.81374 0.13720 1.00000
  Np3 Np 0.93020 0.02920 0.54685 1.00000
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