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Sm2Zr5Np2

Alexandria ALEX

Alex-ID: agm010020564 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Zr5Np2
Alex-ID
agm010020564
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.94
ų
Cell a
5.8199
Å
Cell b
5.8199
Å
Cell c
10.0882
Å
α angle
59.90
°
β angle
59.90
°
γ angle
49.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Zr5Np2
Sm
2.00 · 22.2%
Zr
5.00 · 55.6%
Np
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2469
eV/atom
Formation energy
0.2469
eV/atom
Corrected total energy
-75.8474
eV
Raw total energy
-75.8474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
13.0326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_199_spg12

Decomposition

Sm Zr Np

Computed at

2024-04-06 15:19:59

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: agm010020564).

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 agm010020564
data_agm010020564
_cell_length_a     5.81988
_cell_length_b     5.81988
_cell_length_c     10.08821
_cell_angle_alpha  59.90346
_cell_angle_beta   59.90346
_cell_angle_gamma  49.25960
_cell_volume       215.93923
_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 0.89956 0.89956 0.90565 1.00000
  Sm2 Sm 0.10044 0.10044 0.09435 1.00000
  Zr1 Zr 0.62578 0.62578 0.30127 1.00000
  Zr2 Zr 0.37422 0.37422 0.69873 1.00000
  Zr3 Zr 0.36060 0.36060 0.18604 1.00000
  Zr4 Zr 0.63940 0.63940 0.81396 1.00000
  Zr5 Zr 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.26055 0.26055 0.49491 1.00000
  Np2 Np 0.73945 0.73945 0.50509 1.00000
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