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Er3(NpRu2)2

Alexandria ALEX

Alex-ID: agm005647282 · Space group: C2/m (#12)

Basic Information

Formula
Er3(NpRu2)2
Alex-ID
agm005647282
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.01
ų
Cell a
4.2150
Å
Cell b
5.7076
Å
Cell c
8.7997
Å
α angle
98.87
°
β angle
90.00
°
γ angle
111.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(NpRu2)2
Er
3.00 · 33.3%
Np
2.00 · 22.2%
Ru
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.2955
eV/atom
Corrected total energy
-79.3331
eV
Raw total energy
-79.3331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
12.6922
Total magnetisation
5.1960
μB

Additional Information

Prototype ID

A2B3C4_448_spg12

Decomposition

Er2NpRu3 Er5Ru2 Np

Computed at

2023-06-28 02:57:19.097401

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: agm005647282).

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 agm005647282
data_agm005647282
_cell_length_a     4.21502
_cell_length_b     5.70765
_cell_length_c     8.79972
_cell_angle_alpha  98.87054
_cell_angle_beta   90.00000
_cell_angle_gamma  111.66894
_cell_volume       194.01457
_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
  Er1 Er 0.37517 0.75034 0.61068 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.62483 0.24966 0.38932 1.00000
  Np1 Np 0.32738 0.65476 0.21884 1.00000
  Np2 Np 0.67262 0.34524 0.78116 1.00000
  Ru1 Ru 0.71675 0.43349 0.09430 1.00000
  Ru2 Ru 0.08980 0.17960 0.63332 1.00000
  Ru3 Ru 0.91020 0.82040 0.36668 1.00000
  Ru4 Ru 0.28325 0.56651 0.90570 1.00000
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