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AcMg2IrO8

Alexandria ALEX

Alex-ID: agm004902111 · Space group: Cmmm (#65)

Basic Information

Formula
AcMg2IrO8
Alex-ID
agm004902111
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
154.48
ų
Cell a
4.7056
Å
Cell b
4.6935
Å
Cell c
6.9950
Å
α angle
89.99
°
β angle
89.99
°
γ angle
90.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMg2IrO8
Ac
1.00 · 8.3%
Mg
2.00 · 16.7%
Ir
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-2.1758
eV/atom
Corrected total energy
-81.9342
eV
Raw total energy
-76.3159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
4.4955
Total magnetisation
0.9419
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Ac2IrO6 Mg(IrO3)2 MgO8 MgO

Computed at

2023-01-04 08:55:11.700372

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: agm004902111).

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 agm004902111
data_agm004902111
_cell_length_a     4.70563
_cell_length_b     4.69346
_cell_length_c     6.99502
_cell_angle_alpha  89.99443
_cell_angle_beta   89.99442
_cell_angle_gamma  90.64832
_cell_volume       154.47993
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.49997 0.49996 0.79087 1.00000
  Mg2 Mg 0.50003 0.50004 0.20913 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.19357 0.80228 0.20486 1.00000
  O2 O 0.71282 0.71643 0.99995 1.00000
  O3 O 0.80629 0.19758 0.20486 1.00000
  O4 O 0.80643 0.19772 0.79514 1.00000
  O5 O 0.28718 0.28357 0.00005 1.00000
  O6 O 0.19371 0.80242 0.79514 1.00000
  O7 O 0.61082 0.61771 0.49996 1.00000
  O8 O 0.38918 0.38229 0.50004 1.00000
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