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MnCd2(GaO3)2

Alexandria ALEX

Alex-ID: agm004580935 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
MnCd2(GaO3)2
Alex-ID
agm004580935
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.61
ų
Cell a
5.3889
Å
Cell b
5.3889
Å
Cell c
5.6885
Å
α angle
98.78
°
β angle
98.78
°
γ angle
120.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCd2(GaO3)2
Mn
1.00 · 9.1%
Cd
2.00 · 18.2%
Ga
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-1.8306
eV/atom
Corrected total energy
-66.9615
eV
Raw total energy
-61.0669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1886
eV
DOS at Fermi level
1.8114
Total magnetisation
4.9799
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Mn(GaO2)2 CdO

Computed at

2022-06-24 16:08:23.768337

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: agm004580935).

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 agm004580935
data_agm004580935
_cell_length_a     5.38886
_cell_length_b     5.38886
_cell_length_c     5.68849
_cell_angle_alpha  98.77950
_cell_angle_beta   98.77950
_cell_angle_gamma  120.38777
_cell_volume       135.61435
_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
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.83627 0.16373 0.00000 1.00000
  Cd2 Cd 0.16373 0.83627 0.00000 1.00000
  Ga1 Ga 0.33607 0.66393 0.50000 1.00000
  Ga2 Ga 0.66393 0.33607 0.50000 1.00000
  O1 O 0.71715 0.71715 0.69648 1.00000
  O2 O 0.04722 0.41877 0.70665 1.00000
  O3 O 0.28285 0.28285 0.30352 1.00000
  O4 O 0.41877 0.04722 0.70665 1.00000
  O5 O 0.95278 0.58123 0.29335 1.00000
  O6 O 0.58123 0.95278 0.29335 1.00000
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