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SmZr2Nb7

Alexandria ALEX

Alex-ID: agm047597409 · Space group: P-1 (#2)

Basic Information

Formula
SmZr2Nb7
Alex-ID
agm047597409
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
200.07
ų
Cell a
5.7086
Å
Cell b
5.7440
Å
Cell c
7.2983
Å
α angle
78.32
°
β angle
70.05
°
γ angle
62.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZr2Nb7
Sm
1.00 · 10.0%
Zr
2.00 · 20.0%
Nb
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1874
eV/atom
Formation energy
0.1816
eV/atom
Corrected total energy
-90.4924
eV
Raw total energy
-90.4924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
15.0794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_413_spg12

Decomposition

ZrNb17 Sm Zr

Computed at

2024-10-22 04:29:50.349857

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: agm047597409).

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 agm047597409
data_agm047597409
_cell_length_a     5.70861
_cell_length_b     5.74401
_cell_length_c     7.29835
_cell_angle_alpha  78.32171
_cell_angle_beta   70.05399
_cell_angle_gamma  62.97251
_cell_volume       200.07003
_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 0.00000 1.00000
  Zr1 Zr 0.99251 0.78528 0.41838 1.00000
  Zr2 Zr 0.00749 0.21472 0.58162 1.00000
  Nb1 Nb 0.48927 0.69122 0.60277 1.00000
  Nb2 Nb 0.51073 0.30878 0.39723 1.00000
  Nb3 Nb 0.00063 0.58741 0.81088 1.00000
  Nb4 Nb 0.99937 0.41259 0.18912 1.00000
  Nb5 Nb 0.49686 0.89488 0.20746 1.00000
  Nb6 Nb 0.50314 0.10512 0.79254 1.00000
  Nb7 Nb 0.50000 0.50000 0.00000 1.00000
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