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CaLaMgIrO6

Alexandria ALEX

Alex-ID: agm011108337 · Space group: Cm (#8)

Basic Information

Formula
CaLaMgIrO6
Alex-ID
agm011108337
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
123.05
ų
Cell a
5.5595
Å
Cell b
5.5661
Å
Cell c
5.5925
Å
α angle
60.45
°
β angle
60.23
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLaMgIrO6
Ca
1.00 · 10.0%
La
1.00 · 10.0%
Mg
1.00 · 10.0%
Ir
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-2.7182
eV/atom
Corrected total energy
-74.3160
eV
Raw total energy
-70.1023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0445
eV
DOS at Fermi level
4.0946
Total magnetisation
2.0300
μB

Additional Information

Prototype ID

ABCDE6_0_spg216

Decomposition

La5(IrO6)2 Ca2Ir2O7 Ca3IrO6 MgO

Computed at

2024-12-23 04:08:47

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: agm011108337).

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 agm011108337
data_agm011108337
_cell_length_a     5.55950
_cell_length_b     5.56614
_cell_length_c     5.59247
_cell_angle_alpha  60.44974
_cell_angle_beta   60.22893
_cell_angle_gamma  60.06360
_cell_volume       123.05349
_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 0.24942 0.23352 0.26820 1.00000
  La1 La 0.74997 0.76239 0.73719 1.00000
  Mg1 Mg 0.00040 0.99967 0.99951 1.00000
  Ir1 Ir 0.49937 0.50098 0.50030 1.00000
  O1 O 0.69244 0.80034 0.30462 1.00000
  O2 O 0.80281 0.20524 0.68871 1.00000
  O3 O 0.74243 0.34771 0.16601 1.00000
  O4 O 0.25814 0.64589 0.83929 1.00000
  O5 O 0.20133 0.79966 0.30604 1.00000
  O6 O 0.30369 0.20461 0.69015 1.00000
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