Mg(InFe5)2

Alexandria ALEX

Alex-ID: agm012013770 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Mg(InFe5)2

Alex-ID

agm012013770

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

364.38

Å³

Cell a

6.4697

Cell b

4.6564

Cell c

12.1015

α angle

91.84

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg(InFe5)2

2.00 · 7.7%

4.00 · 15.4%

20.00 · 76.9%

Energy & Stability

Energy above hull

0.2572

eV/atom

Formation energy

0.2434

eV/atom

Corrected total energy

-177.1941

Raw total energy

-177.1941

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0019

DOS at Fermi level

25.4200

Total magnetisation

43.6854

μB

Additional Information

Prototype ID

AB2C10_131_spg55

Decomposition

Mg4In3 MgIn6 Fe

Computed at

2024-07-18 21:58:58.533950

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: agm012013770).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm012013770
data_agm012013770
_cell_length_a     6.46973
_cell_length_b     4.65641
_cell_length_c     12.10146
_cell_angle_alpha  91.84433
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       364.37670
_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 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.67095 0.25901 0.14452 1.00000
  In2 In 0.32905 0.74099 0.85548 1.00000
  In3 In 0.17095 0.74099 0.35548 1.00000
  In4 In 0.82905 0.25901 0.64452 1.00000
  Fe1 Fe 0.92250 0.75590 0.53634 1.00000
  Fe2 Fe 0.07750 0.24410 0.46366 1.00000
  Fe3 Fe 0.42250 0.24410 0.96366 1.00000
  Fe4 Fe 0.57750 0.75590 0.03634 1.00000
  Fe5 Fe 0.03260 0.24702 0.24545 1.00000
  Fe6 Fe 0.96740 0.75298 0.75455 1.00000
  Fe7 Fe 0.70784 0.00200 0.85691 1.00000
  Fe8 Fe 0.25505 0.50360 0.12071 1.00000
  Fe9 Fe 0.20784 0.99800 0.64309 1.00000
  Fe10 Fe 0.75505 0.49640 0.37929 1.00000
  Fe11 Fe 0.29216 0.99800 0.14309 1.00000
  Fe12 Fe 0.74495 0.49640 0.87929 1.00000
  Fe13 Fe 0.79216 0.00200 0.35691 1.00000
  Fe14 Fe 0.24495 0.50360 0.62071 1.00000
  Fe15 Fe 0.10191 0.26234 0.81972 1.00000
  Fe16 Fe 0.89809 0.73766 0.18028 1.00000
  Fe17 Fe 0.60191 0.73766 0.68028 1.00000
  Fe18 Fe 0.39809 0.26234 0.31972 1.00000
  Fe19 Fe 0.46740 0.24702 0.74545 1.00000
  Fe20 Fe 0.53260 0.75298 0.25455 1.00000

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