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Hf3MgZn4

Alexandria ALEX

Alex-ID: agm005991308 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Hf3MgZn4
Alex-ID
agm005991308
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
143.38
ų
Cell a
3.4033
Å
Cell b
4.5730
Å
Cell c
9.2130
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3MgZn4
Mg
1.00 · 12.5%
Hf
3.00 · 37.5%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.1612
eV/atom
Corrected total energy
-37.8571
eV
Raw total energy
-37.8571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
3.8927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

Hf3Zn2 Mg HfZn2

Computed at

2023-09-30 04:28:06.753407

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: agm005991308).

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 agm005991308
data_agm005991308
_cell_length_a     3.40329
_cell_length_b     4.57299
_cell_length_c     9.21303
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.38462
_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
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.50000 0.00000 0.24961 1.00000
  Hf2 Hf 0.50000 0.50000 0.50000 1.00000
  Hf3 Hf 0.50000 0.00000 0.75039 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.75421 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Zn4 Zn 0.00000 0.50000 0.24579 1.00000
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