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Ca2MnIrO6

Alexandria ALEX

Alex-ID: agm005281228 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ca2MnIrO6
Alex-ID
agm005281228
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
238.49
ų
Cell a
5.6916
Å
Cell b
5.4590
Å
Cell c
9.3901
Å
α angle
54.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MnIrO6
Ca
4.00 · 20.0%
Mn
2.00 · 10.0%
Ir
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-2.3171
eV/atom
Corrected total energy
-149.9101
eV
Raw total energy
-138.1209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0513
eV
DOS at Fermi level
4.1928
Total magnetisation
3.9517
μB

Additional Information

Prototype ID

ABC2D6_1462_spg128

Decomposition

Ca2Ir2O7 CaIrO3 CaMn2O4 Ca3IrO6

Computed at

2023-05-08 09:40:56.834790

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: agm005281228).

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 agm005281228
data_agm005281228
_cell_length_a     5.69160
_cell_length_b     5.45895
_cell_length_c     9.39015
_cell_angle_alpha  54.83066
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.49474
_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
  Ca1 Ca 0.56058 0.73560 0.74995 1.00000
  Ca2 Ca 0.06058 0.26440 0.75005 1.00000
  Ca3 Ca 0.93942 0.73560 0.24995 1.00000
  Ca4 Ca 0.43942 0.26440 0.25005 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  O1 O 0.03480 0.15308 0.24666 1.00000
  O2 O 0.30815 0.74257 0.55027 1.00000
  O3 O 0.29115 0.36554 0.94666 1.00000
  O4 O 0.79115 0.63446 0.55334 1.00000
  O5 O 0.80815 0.25743 0.94973 1.00000
  O6 O 0.53480 0.84692 0.25334 1.00000
  O7 O 0.46520 0.15308 0.74666 1.00000
  O8 O 0.19185 0.74257 0.05027 1.00000
  O9 O 0.20885 0.36554 0.44666 1.00000
  O10 O 0.69185 0.25743 0.44973 1.00000
  O11 O 0.70885 0.63446 0.05334 1.00000
  O12 O 0.96520 0.84692 0.75334 1.00000
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