Navigation

HEAS Data Platform · Materials Science Database

Np2Fe3Ge5

Alexandria ALEX

Alex-ID: agm005608290 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Np2Fe3Ge5
Alex-ID
agm005608290
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
322.94
ų
Cell a
4.1365
Å
Cell b
6.5492
Å
Cell c
12.0989
Å
α angle
90.00
°
β angle
99.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Fe3Ge5
Np
4.00 · 20.0%
Fe
6.00 · 30.0%
Ge
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.1784
eV/atom
Corrected total energy
-152.2808
eV
Raw total energy
-152.2807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
32.2754
Total magnetisation
8.7815
μB

Additional Information

Prototype ID

A2B3C5_171_spg36

Decomposition

Np(Fe2Ge3)2 Np3Fe6Ge5 NpGe3

Computed at

2023-06-16 21:10:06.241527

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: agm005608290).

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 agm005608290
data_agm005608290
_cell_length_a     4.13650
_cell_length_b     6.54919
_cell_length_c     12.09890
_cell_angle_alpha  90.00001
_cell_angle_beta   99.84278
_cell_angle_gamma  90.00000
_cell_volume       322.94328
_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
  Np1 Np 0.47304 0.77518 0.94607 1.00000
  Np2 Np 0.17043 0.71049 0.34086 1.00000
  Np3 Np 0.82957 0.21049 0.65914 1.00000
  Np4 Np 0.52696 0.27518 0.05393 1.00000
  Fe1 Fe 0.77521 0.70631 0.55041 1.00000
  Fe2 Fe 0.60036 0.50565 0.20071 1.00000
  Fe3 Fe 0.05150 0.99329 0.10300 1.00000
  Fe4 Fe 0.22479 0.20631 0.44959 1.00000
  Fe5 Fe 0.94850 0.49329 0.89700 1.00000
  Fe6 Fe 0.39964 0.00565 0.79929 1.00000
  Ge1 Ge 0.40313 0.39481 0.80626 1.00000
  Ge2 Ge 0.28922 0.50096 0.57843 1.00000
  Ge3 Ge 0.71078 0.00096 0.42157 1.00000
  Ge4 Ge 0.12484 0.25474 0.24967 1.00000
  Ge5 Ge 0.29299 0.91465 0.58599 1.00000
  Ge6 Ge 0.95236 0.10873 0.90472 1.00000
  Ge7 Ge 0.70701 0.41465 0.41401 1.00000
  Ge8 Ge 0.87516 0.75474 0.75033 1.00000
  Ge9 Ge 0.04764 0.60873 0.09528 1.00000
  Ge10 Ge 0.59687 0.89481 0.19374 1.00000
Get direct link