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ErNp2Ru3

Alexandria ALEX

Alex-ID: agm040440291 · Space group: Cmmm (#65)

Basic Information

Formula
ErNp2Ru3
Alex-ID
agm040440291
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
229.79
ų
Cell a
7.5844
Å
Cell b
7.5844
Å
Cell c
6.6978
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErNp2Ru3
Er
2.00 · 16.7%
Np
4.00 · 33.3%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0968
eV/atom
Formation energy
-0.1534
eV/atom
Corrected total energy
-118.3851
eV
Raw total energy
-118.3851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
19.1517
Total magnetisation
12.1268
μB

Additional Information

Prototype ID

AB2C3_5139_spg12

Decomposition

Np2Ru Er2NpRu3 NpRu3

Computed at

2025-04-14 07:02:56

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: agm040440291).

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 agm040440291
data_agm040440291
_cell_length_a     7.58436
_cell_length_b     7.58436
_cell_length_c     6.69779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.38456
_cell_volume       229.79270
_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 0.33225 0.66775 0.50000 1.00000
  Er2 Er 0.66775 0.33225 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Np3 Np 0.33259 0.66741 0.00000 1.00000
  Np4 Np 0.66741 0.33259 0.00000 1.00000
  Ru1 Ru 0.83692 0.16308 0.23453 1.00000
  Ru2 Ru 0.50000 0.50000 0.75360 1.00000
  Ru3 Ru 0.16308 0.83692 0.76547 1.00000
  Ru4 Ru 0.83692 0.16308 0.76547 1.00000
  Ru5 Ru 0.16308 0.83692 0.23453 1.00000
  Ru6 Ru 0.50000 0.50000 0.24640 1.00000
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