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Mg2Cr9O13

Alexandria ALEX

Alex-ID: agm005284825 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Mg2Cr9O13
Alex-ID
agm005284825
Elements
3
Sites
24
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.08
ų
Cell a
5.3059
Å
Cell b
5.3059
Å
Cell c
16.9762
Å
α angle
82.39
°
β angle
82.39
°
γ angle
32.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Cr9O13
Mg
2.00 · 8.3%
Cr
9.00 · 37.5%
O
13.00 · 54.2%

Energy & Stability

Energy above hull
0.1869
eV/atom
Formation energy
-2.1524
eV/atom
Corrected total energy
-205.9141
eV
Raw total energy
-178.6673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0550
eV
DOS at Fermi level
7.3425
Total magnetisation
-0.8288
μB

Additional Information

Prototype ID

A2B9C13_0_spg12

Decomposition

MgCr2O4 Cr2O3 Cr

Computed at

2023-05-09 22:46:10.179245

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: agm005284825).

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 agm005284825
data_agm005284825
_cell_length_a     5.30588
_cell_length_b     5.30588
_cell_length_c     16.97620
_cell_angle_alpha  82.38730
_cell_angle_beta   82.38730
_cell_angle_gamma  32.75162
_cell_volume       256.07694
_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 0.77745 0.77745 0.23236 1.00000
  Mg2 Mg 0.22255 0.22255 0.76764 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.35424 0.35424 0.04294 1.00000
  Cr3 Cr 0.64576 0.64576 0.95706 1.00000
  Cr4 Cr 0.24471 0.24471 0.41496 1.00000
  Cr5 Cr 0.75529 0.75529 0.58504 1.00000
  Cr6 Cr 0.06714 0.06714 0.12256 1.00000
  Cr7 Cr 0.93286 0.93286 0.87744 1.00000
  Cr8 Cr 0.99869 0.99869 0.32774 1.00000
  Cr9 Cr 0.00131 0.00131 0.67226 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.14658 0.14658 0.21926 1.00000
  O3 O 0.85342 0.85342 0.78074 1.00000
  O4 O 0.69803 0.69803 0.07147 1.00000
  O5 O 0.30197 0.30197 0.92853 1.00000
  O6 O 0.43173 0.43173 0.14555 1.00000
  O7 O 0.56827 0.56827 0.85445 1.00000
  O8 O 0.36197 0.36197 0.30781 1.00000
  O9 O 0.63803 0.63803 0.69219 1.00000
  O10 O 0.59737 0.59737 0.38469 1.00000
  O11 O 0.40263 0.40263 0.61531 1.00000
  O12 O 0.87593 0.87593 0.47524 1.00000
  O13 O 0.12407 0.12407 0.52476 1.00000
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