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Er4Np3UAs8

Alexandria ALEX

Alex-ID: agm047016770 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er4Np3UAs8
Alex-ID
agm047016770
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
386.65
ų
Cell a
8.1861
Å
Cell b
8.1861
Å
Cell c
8.1861
Å
α angle
59.86
°
β angle
59.86
°
γ angle
59.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Np3UAs8
Er
4.00 · 25.0%
Np
3.00 · 18.8%
U
1.00 · 6.3%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-1.0833
eV/atom
Corrected total energy
-122.8913
eV
Raw total energy
-122.8913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.1898
Total magnetisation
-9.4264
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

U3As4 NpUAs NpAs ErAs

Computed at

2025-02-22 08:55:59

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: agm047016770).

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 agm047016770
data_agm047016770
_cell_length_a     8.18610
_cell_length_b     8.18610
_cell_length_c     8.18610
_cell_angle_alpha  59.85826
_cell_angle_beta   59.85826
_cell_angle_gamma  59.85826
_cell_volume       386.64975
_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 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.50000 0.50000 1.00000
  Np3 Np 0.50000 0.50000 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75102 0.24980 0.24980 1.00000
  As2 As 0.24980 0.75102 0.24980 1.00000
  As3 As 0.24999 0.24999 0.24999 1.00000
  As4 As 0.24980 0.24980 0.75102 1.00000
  As5 As 0.75020 0.75020 0.24898 1.00000
  As6 As 0.75001 0.75001 0.75001 1.00000
  As7 As 0.75020 0.24898 0.75020 1.00000
  As8 As 0.24898 0.75020 0.75020 1.00000
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