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Sm2Hf3Si4

Alexandria ALEX

Alex-ID: agm005679755 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sm2Hf3Si4
Alex-ID
agm005679755
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
364.00
ų
Cell a
7.1346
Å
Cell b
7.3337
Å
Cell c
7.3373
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Hf3Si4
Sm
4.00 · 22.2%
Hf
6.00 · 33.3%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8078
eV/atom
Corrected total energy
-136.5221
eV
Raw total energy
-136.5221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.1322
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_1306_spg14

Decomposition

Sm2Hf3Si4

Computed at

2023-06-28 08:42:13.887458

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: agm005679755).

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 agm005679755
data_agm005679755
_cell_length_a     7.13456
_cell_length_b     7.33370
_cell_length_c     7.33734
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.53367
_cell_volume       363.99867
_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 0.57056 0.18940 0.33030 1.00000
  Sm2 Sm 0.92944 0.81060 0.83030 1.00000
  Sm3 Sm 0.42944 0.81060 0.66970 1.00000
  Sm4 Sm 0.07056 0.18940 0.16970 1.00000
  Hf1 Hf 0.00000 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.50000 0.00000 1.00000
  Hf3 Hf 0.74992 0.25374 0.82244 1.00000
  Hf4 Hf 0.75008 0.74626 0.32244 1.00000
  Hf5 Hf 0.25008 0.74626 0.17756 1.00000
  Hf6 Hf 0.24992 0.25374 0.67756 1.00000
  Si1 Si 0.87138 0.08354 0.53539 1.00000
  Si2 Si 0.62862 0.91646 0.03539 1.00000
  Si3 Si 0.12862 0.91646 0.46461 1.00000
  Si4 Si 0.37138 0.08354 0.96461 1.00000
  Si5 Si 0.86951 0.49339 0.12435 1.00000
  Si6 Si 0.63049 0.50661 0.62435 1.00000
  Si7 Si 0.13049 0.50661 0.87565 1.00000
  Si8 Si 0.36951 0.49339 0.37565 1.00000
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