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MgCd2O3

Alexandria ALEX

Alex-ID: agm003417023 · Space group: Cmc2_1 (#36)

Basic Information

Formula
MgCd2O3
Alex-ID
agm003417023
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
182.97
ų
Cell a
5.5798
Å
Cell b
6.1558
Å
Cell c
6.1558
Å
α angle
120.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCd2O3
Mg
2.00 · 16.7%
Cd
4.00 · 33.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-1.9020
eV/atom
Corrected total energy
-59.4571
eV
Raw total energy
-55.2434
eV

Electronic Structure

Indirect band gap
0.8472
eV
Direct band gap
0.8472
eV
DOS at Fermi level
-0.0663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_42_spg36

Decomposition

CdO MgO

Computed at

2022-02-13 19:58:42.779225

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: agm003417023).

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 agm003417023
data_agm003417023
_cell_length_a     5.57977
_cell_length_b     6.15581
_cell_length_c     6.15581
_cell_angle_alpha  120.07490
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.97383
_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 0.05416 0.83911 0.83911 1.00000
  Mg2 Mg 0.55416 0.16089 0.16089 1.00000
  Cd1 Cd 0.54592 0.83531 0.50991 1.00000
  Cd2 Cd 0.04592 0.49009 0.16469 1.00000
  Cd3 Cd 0.54592 0.50991 0.83531 1.00000
  Cd4 Cd 0.04592 0.16469 0.49009 1.00000
  O1 O 0.95074 0.83232 0.52605 1.00000
  O2 O 0.45074 0.47395 0.16768 1.00000
  O3 O 0.95074 0.52605 0.83232 1.00000
  O4 O 0.45074 0.16768 0.47395 1.00000
  O5 O 0.41053 0.86432 0.86432 1.00000
  O6 O 0.91053 0.13568 0.13568 1.00000
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