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Mg3In3Os2

Alexandria ALEX

Alex-ID: agm009407577 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Mg3In3Os2
Alex-ID
agm009407577
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
304.56
ų
Cell a
11.6872
Å
Cell b
4.7697
Å
Cell c
5.4635
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3In3Os2
Mg
6.00 · 37.5%
In
6.00 · 37.5%
Os
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2223
eV/atom
Formation energy
0.1593
eV/atom
Corrected total energy
-68.5560
eV
Raw total energy
-68.5559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_182_spg59

Decomposition

Mg4In3 MgIn6 Os

Computed at

2024-07-10 10:27:32.179327

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: agm009407577).

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 agm009407577
data_agm009407577
_cell_length_a     11.68718
_cell_length_b     4.76969
_cell_length_c     5.46354
_cell_angle_alpha  90.00122
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.56073
_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 0.49996 0.25001 0.63080 1.00000
  Mg2 Mg 0.99996 0.74999 0.36920 1.00000
  Mg3 Mg 0.00004 0.25001 0.63080 1.00000
  Mg4 Mg 0.50004 0.74999 0.36920 1.00000
  Mg5 Mg 0.25000 0.75006 0.36947 1.00000
  Mg6 Mg 0.75000 0.24994 0.63053 1.00000
  In1 In 0.39966 0.75001 0.90733 1.00000
  In2 In 0.89966 0.24999 0.09267 1.00000
  In3 In 0.10034 0.75001 0.90733 1.00000
  In4 In 0.60034 0.24999 0.09267 1.00000
  In5 In 0.25000 0.25006 0.71142 1.00000
  In6 In 0.75000 0.74994 0.28858 1.00000
  Os1 Os 0.85500 0.74998 0.79263 1.00000
  Os2 Os 0.35500 0.25002 0.20737 1.00000
  Os3 Os 0.64500 0.74998 0.79263 1.00000
  Os4 Os 0.14500 0.25002 0.20737 1.00000
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