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SmZr5

Alexandria ALEX

Alex-ID: agm021136618 · Space group: C2/m (#12)

Basic Information

Formula
SmZr5
Alex-ID
agm021136618
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.05
ų
Cell a
10.1684
Å
Cell b
10.1684
Å
Cell c
10.5194
Å
α angle
59.42
°
β angle
120.58
°
γ angle
161.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZr5
Sm
2.00 · 16.7%
Zr
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
0.0495
eV/atom
Corrected total energy
-94.3340
eV
Raw total energy
-94.3340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
6.4081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1817_spg12

Decomposition

Zr Sm

Computed at

2025-04-14 15:36:18

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: agm021136618).

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 agm021136618
data_agm021136618
_cell_length_a     10.16840
_cell_length_b     10.16840
_cell_length_c     10.51937
_cell_angle_alpha  59.42001
_cell_angle_beta   120.57999
_cell_angle_gamma  161.47978
_cell_volume       296.05116
_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 0.43545 0.56455 0.56860 1.00000
  Sm2 Sm 0.55164 0.44836 0.43133 1.00000
  Zr1 Zr 0.11429 0.88571 0.75393 1.00000
  Zr2 Zr 0.87284 0.12716 0.24608 1.00000
  Zr3 Zr 0.55000 0.45000 0.93357 1.00000
  Zr4 Zr 0.43712 0.56288 0.06634 1.00000
  Zr5 Zr 0.76555 0.23445 0.39682 1.00000
  Zr6 Zr 0.22154 0.77846 0.60329 1.00000
  Zr7 Zr 0.88199 0.11801 0.77140 1.00000
  Zr8 Zr 0.10511 0.89489 0.22853 1.00000
  Zr9 Zr 0.77305 0.22695 0.90429 1.00000
  Zr10 Zr 0.21409 0.78591 0.09581 1.00000
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