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Hf3(MgSn)4

Alexandria ALEX

Alex-ID: agm008972064 · Space group: Immm (#71)

Basic Information

Formula
Hf3(MgSn)4
Alex-ID
agm008972064
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
258.28
ų
Cell a
10.3037
Å
Cell b
10.3037
Å
Cell c
10.3037
Å
α angle
162.37
°
β angle
128.58
°
γ angle
54.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(MgSn)4
Hf
3.00 · 27.3%
Mg
4.00 · 36.4%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2111
eV/atom
Formation energy
-0.0702
eV/atom
Corrected total energy
-53.0219
eV
Raw total energy
-53.0219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
8.1363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_3_spg71

Decomposition

Hf5Sn4 Mg2Sn Hf5Sn3

Computed at

2024-07-10 10:48:38.703198

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: agm008972064).

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 agm008972064
data_agm008972064
_cell_length_a     10.30372
_cell_length_b     10.30372
_cell_length_c     10.30372
_cell_angle_alpha  162.37095
_cell_angle_beta   128.57555
_cell_angle_gamma  54.78941
_cell_volume       258.27826
_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
  Hf1 Hf 0.40457 0.40457 0.00000 1.00000
  Hf2 Hf 0.59543 0.59543 0.00000 1.00000
  Hf3 Hf 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.96646 0.15325 0.81321 1.00000
  Mg2 Mg 0.03354 0.84675 0.18679 1.00000
  Mg3 Mg 0.34005 0.15325 0.18679 1.00000
  Mg4 Mg 0.65995 0.84675 0.81321 1.00000
  Sn1 Sn 0.73750 0.23750 0.50000 1.00000
  Sn2 Sn 0.71481 0.00000 0.71481 1.00000
  Sn3 Sn 0.28519 0.00000 0.28519 1.00000
  Sn4 Sn 0.26250 0.76250 0.50000 1.00000
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