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Hf3MgIn2

Alexandria ALEX

Alex-ID: agm003416680 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Hf3MgIn2
Alex-ID
agm003416680
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
140.82
ų
Cell a
2.9851
Å
Cell b
5.4931
Å
Cell c
9.1392
Å
α angle
107.49
°
β angle
99.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3MgIn2
Hf
3.00 · 50.0%
Mg
1.00 · 16.7%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5480
eV/atom
Formation energy
0.4107
eV/atom
Corrected total energy
-34.5297
eV
Raw total energy
-34.5297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
6.0023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_871_spg71

Decomposition

Hf2MgIn3 Mg3In Hf2In

Computed at

2022-02-13 13:51:41.899142

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: agm003416680).

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 agm003416680
data_agm003416680
_cell_length_a     2.98507
_cell_length_b     5.49314
_cell_length_c     9.13924
_cell_angle_alpha  107.48914
_cell_angle_beta   99.39912
_cell_angle_gamma  90.00000
_cell_volume       140.82161
_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 0.00000 0.50000 0.00000 1.00000
  Hf2 Hf 0.82451 0.82451 0.64901 1.00000
  Hf3 Hf 0.17549 0.17549 0.35099 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.65524 0.65524 0.31048 1.00000
  In2 In 0.34476 0.34476 0.68952 1.00000
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