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Er3Np5

Alexandria ALEX

Alex-ID: agm009697293 · Space group: Pmmn (#59)

Basic Information

Formula
Er3Np5
Alex-ID
agm009697293
Elements
2
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
385.01
ų
Cell a
4.7854
Å
Cell b
6.3836
Å
Cell c
12.6034
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Np5
Er
6.00 · 37.5%
Np
10.00 · 62.5%

Energy & Stability

Energy above hull
0.4744
eV/atom
Formation energy
0.4744
eV/atom
Corrected total energy
-149.1945
eV
Raw total energy
-149.1945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
37.3598
Total magnetisation
-2.1400
μB

Additional Information

Prototype ID

A3B5_1653_spg13

Decomposition

Np Er

Computed at

2024-07-09 09:46:51.153790

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: agm009697293).

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 agm009697293
data_agm009697293
_cell_length_a     4.78535
_cell_length_b     6.38364
_cell_length_c     12.60342
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.00899
_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 0.17313 0.26281 1.00000
  Er2 Er 0.00000 0.82687 0.76281 1.00000
  Er3 Er 0.50000 0.17313 0.73719 1.00000
  Er4 Er 0.00000 0.82687 0.23719 1.00000
  Er5 Er 0.00000 0.94174 0.50000 1.00000
  Er6 Er 0.50000 0.05826 0.00000 1.00000
  Np1 Np 0.00000 0.37519 0.90324 1.00000
  Np2 Np 0.50000 0.62481 0.40324 1.00000
  Np3 Np 0.00000 0.37519 0.09676 1.00000
  Np4 Np 0.50000 0.62481 0.59676 1.00000
  Np5 Np 0.00000 0.44249 0.40320 1.00000
  Np6 Np 0.50000 0.55751 0.90320 1.00000
  Np7 Np 0.00000 0.44249 0.59680 1.00000
  Np8 Np 0.50000 0.55751 0.09680 1.00000
  Np9 Np 0.50000 0.20835 0.50000 1.00000
  Np10 Np 0.00000 0.79165 0.00000 1.00000
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