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Ho2NpFe2

Alexandria ALEX

Alex-ID: agm014300979 · Space group: Immm (#71)

Basic Information

Formula
Ho2NpFe2
Alex-ID
agm014300979
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
100.03
ų
Cell a
3.9240
Å
Cell b
5.7422
Å
Cell c
5.7415
Å
α angle
57.08
°
β angle
70.01
°
γ angle
70.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2NpFe2
Ho
2.00 · 40.0%
Np
1.00 · 20.0%
Fe
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0839
eV/atom
Corrected total energy
-39.4428
eV
Raw total energy
-39.4428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
8.9390
Total magnetisation
-1.9725
μB

Additional Information

Prototype ID

AB2C2_566_spg12

Decomposition

Ho2NpFe2

Computed at

2025-04-13 22:02:57

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: agm014300979).

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 agm014300979
data_agm014300979
_cell_length_a     3.92402
_cell_length_b     5.74215
_cell_length_c     5.74147
_cell_angle_alpha  57.07884
_cell_angle_beta   70.00861
_cell_angle_gamma  70.00627
_cell_volume       100.03267
_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
  Ho1 Ho 0.19525 0.30486 0.30482 1.00000
  Ho2 Ho 0.80475 0.69514 0.69518 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50004 0.24153 0.75853 1.00000
  Fe2 Fe 0.49996 0.75847 0.24147 1.00000
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