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Hf2Np3Fe2

Alexandria ALEX

Alex-ID: agm010036090 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Np3Fe2
Alex-ID
agm010036090
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.84
ų
Cell a
3.8514
Å
Cell b
5.3916
Å
Cell c
7.1885
Å
α angle
97.75
°
β angle
105.55
°
γ angle
110.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Np3Fe2
Hf
2.00 · 28.6%
Np
3.00 · 42.9%
Fe
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2282
eV/atom
Formation energy
0.0440
eV/atom
Corrected total energy
-75.3461
eV
Raw total energy
-75.3461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
12.9405
Total magnetisation
0.3911
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Np HfFe

Computed at

2024-03-25 09:19:39.228391

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: agm010036090).

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 agm010036090
data_agm010036090
_cell_length_a     3.85140
_cell_length_b     5.39161
_cell_length_c     7.18850
_cell_angle_alpha  97.74528
_cell_angle_beta   105.54893
_cell_angle_gamma  110.92669
_cell_volume       129.83984
_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
  Hf1 Hf 0.64569 0.50037 0.79131 1.00000
  Hf2 Hf 0.35431 0.49963 0.20869 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.20920 0.87502 0.54365 1.00000
  Np3 Np 0.79080 0.12498 0.45635 1.00000
  Fe1 Fe 0.03485 0.90806 0.16123 1.00000
  Fe2 Fe 0.96515 0.09194 0.83877 1.00000
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