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SmZr8Nb3

Alexandria ALEX

Alex-ID: agm024751864 · Space group: C2/m (#12)

Basic Information

Formula
SmZr8Nb3
Alex-ID
agm024751864
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.91
ų
Cell a
5.8712
Å
Cell b
5.8712
Å
Cell c
10.8274
Å
α angle
71.57
°
β angle
71.57
°
γ angle
50.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZr8Nb3
Sm
1.00 · 8.3%
Zr
8.00 · 66.7%
Nb
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1256
eV/atom
Formation energy
0.1235
eV/atom
Corrected total energy
-101.8364
eV
Raw total energy
-101.8364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
17.4903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_170_spg8

Decomposition

ZrNb17 Sm Zr

Computed at

2024-10-15 15:37:10.236051

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: agm024751864).

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 agm024751864
data_agm024751864
_cell_length_a     5.87121
_cell_length_b     5.87121
_cell_length_c     10.82744
_cell_angle_alpha  71.57403
_cell_angle_beta   71.57403
_cell_angle_gamma  50.52034
_cell_volume       269.91312
_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 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.40947 0.40947 0.76942 1.00000
  Zr2 Zr 0.26169 0.26169 0.21030 1.00000
  Zr3 Zr 0.59053 0.59053 0.23058 1.00000
  Zr4 Zr 0.09191 0.09191 0.75863 1.00000
  Zr5 Zr 0.73831 0.73831 0.78970 1.00000
  Zr6 Zr 0.90809 0.90809 0.24137 1.00000
  Zr7 Zr 0.32646 0.32646 0.47360 1.00000
  Zr8 Zr 0.67354 0.67354 0.52640 1.00000
  Nb1 Nb 0.16576 0.16576 0.99922 1.00000
  Nb2 Nb 0.83424 0.83424 0.00078 1.00000
  Nb3 Nb 0.50000 0.50000 0.00000 1.00000
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