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Er(NpIn4)3

Alexandria ALEX

Alex-ID: agm044183637 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Er(NpIn4)3
Alex-ID
agm044183637
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
398.68
ų
Cell a
4.6304
Å
Cell b
4.6304
Å
Cell c
18.5948
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(NpIn4)3
Er
1.00 · 6.3%
Np
3.00 · 18.8%
In
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.0745
eV/atom
Corrected total energy
-77.8130
eV
Raw total energy
-77.8130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.1710
Total magnetisation
12.8419
μB

Additional Information

Prototype ID

AB3C12_273_spg2

Decomposition

ErIn3 In Np

Computed at

2024-12-06 17:03:00

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: agm044183637).

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 agm044183637
data_agm044183637
_cell_length_a     4.63039
_cell_length_b     4.63039
_cell_length_c     18.59482
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       398.68217
_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 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.24823 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Np3 Np 0.50000 0.50000 0.75177 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.25021 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.00000 0.00000 0.74979 1.00000
  In5 In 0.00000 0.50000 0.12436 1.00000
  In6 In 0.00000 0.50000 0.37454 1.00000
  In7 In 0.00000 0.50000 0.62546 1.00000
  In8 In 0.00000 0.50000 0.87564 1.00000
  In9 In 0.50000 0.00000 0.12436 1.00000
  In10 In 0.50000 0.00000 0.37454 1.00000
  In11 In 0.50000 0.00000 0.62546 1.00000
  In12 In 0.50000 0.00000 0.87564 1.00000
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