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Sm3Hf4

Alexandria ALEX

Alex-ID: agm010103425 · Space group: Cmmm (#65)

Basic Information

Formula
Sm3Hf4
Alex-ID
agm010103425
Elements
2
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
185.19
ų
Cell a
11.3235
Å
Cell b
11.3235
Å
Cell c
3.3130
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Hf4
Sm
3.00 · 42.9%
Hf
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2453
eV/atom
Formation energy
0.2453
eV/atom
Corrected total energy
-52.2673
eV
Raw total energy
-52.2673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

Hf Sm

Computed at

2024-06-01 17:22:04.206450

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: agm010103425).

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 agm010103425
data_agm010103425
_cell_length_a     11.32351
_cell_length_b     11.32351
_cell_length_c     3.31298
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.15456
_cell_volume       185.18794
_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 0.15223 0.84777 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.84777 0.15223 0.00000 1.00000
  Hf1 Hf 0.42834 0.57166 0.50000 1.00000
  Hf2 Hf 0.57166 0.42834 0.50000 1.00000
  Hf3 Hf 0.28614 0.71386 0.50000 1.00000
  Hf4 Hf 0.71386 0.28614 0.50000 1.00000
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