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Er3Np2Fe3

Alexandria ALEX

Alex-ID: agm009856660 · Space group: Cmcm (#63)

Basic Information

Formula
Er3Np2Fe3
Alex-ID
agm009856660
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
321.68
ų
Cell a
6.6585
Å
Cell b
6.6585
Å
Cell c
14.1423
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Np2Fe3
Er
6.00 · 37.5%
Np
4.00 · 25.0%
Fe
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1439
eV/atom
Formation energy
0.0529
eV/atom
Corrected total energy
-129.0696
eV
Raw total energy
-129.0696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
23.9909
Total magnetisation
-7.7422
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Er2NpFe2 Np

Computed at

2024-03-25 14:55:52.923881

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: agm009856660).

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 agm009856660
data_agm009856660
_cell_length_a     6.65849
_cell_length_b     6.65849
_cell_length_c     14.14227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.13286
_cell_volume       321.68421
_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 0.57909 0.42091 0.87491 1.00000
  Er2 Er 0.42091 0.57909 0.37491 1.00000
  Er3 Er 0.57909 0.42091 0.62509 1.00000
  Er4 Er 0.42091 0.57909 0.12509 1.00000
  Er5 Er 0.89398 0.10602 0.75000 1.00000
  Er6 Er 0.10602 0.89398 0.25000 1.00000
  Np1 Np 0.70572 0.29428 0.42094 1.00000
  Np2 Np 0.29428 0.70572 0.92094 1.00000
  Np3 Np 0.70572 0.29428 0.07906 1.00000
  Np4 Np 0.29428 0.70572 0.57906 1.00000
  Fe1 Fe 0.91468 0.08532 0.95996 1.00000
  Fe2 Fe 0.08532 0.91468 0.45996 1.00000
  Fe3 Fe 0.91468 0.08532 0.54004 1.00000
  Fe4 Fe 0.08532 0.91468 0.04004 1.00000
  Fe5 Fe 0.22332 0.77668 0.75000 1.00000
  Fe6 Fe 0.77668 0.22332 0.25000 1.00000
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