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SmZr4Nb3

Alexandria ALEX

Alex-ID: agm050375685 · Space group: P2_1/m (#11)

Basic Information

Formula
SmZr4Nb3
Alex-ID
agm050375685
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
347.85
ų
Cell a
9.7623
Å
Cell b
6.1800
Å
Cell c
6.0351
Å
α angle
72.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZr4Nb3
Sm
2.00 · 12.5%
Zr
8.00 · 50.0%
Nb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2098
eV/atom
Formation energy
0.2067
eV/atom
Corrected total energy
-134.9438
eV
Raw total energy
-134.9438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
24.5009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_2194_spg11

Decomposition

ZrNb17 Sm Zr

Computed at

2024-10-15 15:18:24.010304

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: agm050375685).

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 agm050375685
data_agm050375685
_cell_length_a     9.76235
_cell_length_b     6.18003
_cell_length_c     6.03512
_cell_angle_alpha  72.81292
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.84863
_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 0.75000 0.71942 0.26034 1.00000
  Sm2 Sm 0.25000 0.28058 0.73966 1.00000
  Zr1 Zr 0.75000 0.79743 0.73744 1.00000
  Zr2 Zr 0.75000 0.22151 0.26929 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Zr4 Zr 0.00000 0.00000 0.00000 1.00000
  Zr5 Zr 0.25000 0.77849 0.73071 1.00000
  Zr6 Zr 0.25000 0.20257 0.26256 1.00000
  Zr7 Zr 0.50000 0.00000 0.00000 1.00000
  Zr8 Zr 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.75000 0.29009 0.74531 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  Nb3 Nb 0.00000 0.00000 0.50000 1.00000
  Nb4 Nb 0.25000 0.70991 0.25469 1.00000
  Nb5 Nb 0.50000 0.00000 0.50000 1.00000
  Nb6 Nb 0.50000 0.50000 0.50000 1.00000
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