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Mg3Zn7Fe2

Alexandria ALEX

Alex-ID: agm024851908 · Space group: R-3m (#166)

Basic Information

Formula
Mg3Zn7Fe2
Alex-ID
agm024851908
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
190.73
ų
Cell a
9.0613
Å
Cell b
9.0613
Å
Cell c
9.0613
Å
α angle
32.48
°
β angle
32.48
°
γ angle
32.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Zn7Fe2
Mg
3.00 · 25.0%
Zn
7.00 · 58.3%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.0406
eV/atom
Corrected total energy
-31.1435
eV
Raw total energy
-31.1435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1234
Total magnetisation
4.5679
μB

Additional Information

Prototype ID

A2B3C7_153_spg166

Decomposition

Zn9Fe4 Mg4Zn7 Fe

Computed at

2025-05-17 00:26:47

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: agm024851908).

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 agm024851908
data_agm024851908
_cell_length_a     9.06131
_cell_length_b     9.06131
_cell_length_c     9.06131
_cell_angle_alpha  32.47640
_cell_angle_beta   32.47640
_cell_angle_gamma  32.47640
_cell_volume       190.73357
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.14624 0.14624 0.14624 1.00000
  Mg3 Mg 0.85376 0.85376 0.85376 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.07973 0.58199 0.58199 1.00000
  Zn3 Zn 0.58199 0.58199 0.07973 1.00000
  Zn4 Zn 0.58199 0.07973 0.58199 1.00000
  Zn5 Zn 0.92027 0.41801 0.41801 1.00000
  Zn6 Zn 0.41801 0.92027 0.41801 1.00000
  Zn7 Zn 0.41801 0.41801 0.92027 1.00000
  Fe1 Fe 0.33298 0.33298 0.33298 1.00000
  Fe2 Fe 0.66702 0.66702 0.66702 1.00000
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