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Er5(NpU)2

Alexandria ALEX

Alex-ID: agm009306294 · Space group: C2/m (#12)

Basic Information

Formula
Er5(NpU)2
Alex-ID
agm009306294
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.82
ų
Cell a
6.2770
Å
Cell b
6.2770
Å
Cell c
11.7575
Å
α angle
72.10
°
β angle
72.10
°
γ angle
33.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5(NpU)2
Er
5.00 · 55.6%
Np
2.00 · 22.2%
U
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2662
eV/atom
Formation energy
0.2662
eV/atom
Corrected total energy
-68.8762
eV
Raw total energy
-68.8762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
20.3952
Total magnetisation
4.4690
μB

Additional Information

Prototype ID

A2B2C5_301_spg12

Decomposition

Er Np U

Computed at

2024-06-24 11:57:58.741318

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: agm009306294).

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 agm009306294
data_agm009306294
_cell_length_a     6.27703
_cell_length_b     6.27703
_cell_length_c     11.75750
_cell_angle_alpha  72.10041
_cell_angle_beta   72.10041
_cell_angle_gamma  33.76288
_cell_volume       243.81796
_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 0.98585 0.98585 0.66040 1.00000
  Er2 Er 0.01415 0.01415 0.33960 1.00000
  Er3 Er 0.67888 0.67888 0.76740 1.00000
  Er4 Er 0.32112 0.32112 0.23260 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.69680 0.69680 0.47544 1.00000
  Np2 Np 0.30320 0.30320 0.52456 1.00000
  U1 U 0.69717 0.69717 0.06931 1.00000
  U2 U 0.30283 0.30283 0.93069 1.00000
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