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Sm4Zn2Ru

Alexandria ALEX

Alex-ID: agm005977293 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sm4Zn2Ru
Alex-ID
agm005977293
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
180.63
ų
Cell a
4.9942
Å
Cell b
4.9942
Å
Cell c
7.2422
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Zn2Ru
Sm
4.00 · 57.1%
Zn
2.00 · 28.6%
Ru
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1380
eV/atom
Formation energy
-0.1654
eV/atom
Corrected total energy
-31.8840
eV
Raw total energy
-31.8840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0117
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_114_spg123

Decomposition

Sm5Ru2 SmZn Sm6Zn5Ru

Computed at

2023-10-16 12:52:08

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: agm005977293).

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 agm005977293
data_agm005977293
_cell_length_a     4.99420
_cell_length_b     4.99420
_cell_length_c     7.24217
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.63430
_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 0.50000 0.00000 0.24340 1.00000
  Sm2 Sm 0.00000 0.50000 0.75660 1.00000
  Sm3 Sm 0.50000 0.00000 0.75660 1.00000
  Sm4 Sm 0.00000 0.50000 0.24340 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
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