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Sm2Hf2Np5

Alexandria ALEX

Alex-ID: agm009686454 · Space group: P-1 (#2)

Basic Information

Formula
Sm2Hf2Np5
Alex-ID
agm009686454
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
214.36
ų
Cell a
3.4825
Å
Cell b
5.9711
Å
Cell c
10.7053
Å
α angle
104.75
°
β angle
84.71
°
γ angle
91.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Hf2Np5
Sm
2.00 · 22.2%
Hf
2.00 · 22.2%
Np
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2857
eV/atom
Formation energy
0.2857
eV/atom
Corrected total energy
-91.4867
eV
Raw total energy
-91.4867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.5421
Total magnetisation
1.1734
μB

Additional Information

Prototype ID

A2B2C5_1260_spg12

Decomposition

Sm Hf Np

Computed at

2024-03-08 05:44:00.683759

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: agm009686454).

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 agm009686454
data_agm009686454
_cell_length_a     3.48246
_cell_length_b     5.97108
_cell_length_c     10.70529
_cell_angle_alpha  104.74717
_cell_angle_beta   84.71186
_cell_angle_gamma  91.40871
_cell_volume       214.35719
_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
  Sm1 Sm 0.25112 0.75839 0.51442 1.00000
  Sm2 Sm 0.74888 0.24161 0.48558 1.00000
  Hf1 Hf 0.69978 0.06285 0.77610 1.00000
  Hf2 Hf 0.30022 0.93715 0.22390 1.00000
  Np1 Np 0.76977 0.46079 0.22343 1.00000
  Np2 Np 0.23023 0.53921 0.77657 1.00000
  Np3 Np 0.68767 0.62542 0.93921 1.00000
  Np4 Np 0.31233 0.37458 0.06079 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
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