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MnNbCd2O6

Alexandria ALEX

Alex-ID: agm004948633 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
MnNbCd2O6
Alex-ID
agm004948633
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.82
ų
Cell a
5.3586
Å
Cell b
5.6800
Å
Cell c
5.6803
Å
α angle
58.70
°
β angle
61.03
°
γ angle
61.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNbCd2O6
Mn
1.00 · 10.0%
Nb
1.00 · 10.0%
Cd
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-2.1022
eV/atom
Corrected total energy
-71.8573
eV
Raw total energy
-65.9627
eV

Electronic Structure

Indirect band gap
1.1099
eV
Direct band gap
1.4037
eV
DOS at Fermi level
-0.0023
Total magnetisation
3.9998
μB

Additional Information

Prototype ID

ABC2D6_468_spg2

Decomposition

Nb2Cd2O7 Mn2CdO4 CdO

Computed at

2022-07-30 18:05:26.708460

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: agm004948633).

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 agm004948633
data_agm004948633
_cell_length_a     5.35863
_cell_length_b     5.68000
_cell_length_c     5.68030
_cell_angle_alpha  58.70369
_cell_angle_beta   61.03154
_cell_angle_gamma  61.02453
_cell_volume       122.82170
_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 0.81614 0.81561 0.55212 1.00000
  Nb1 Nb 0.31616 0.31549 0.05220 1.00000
  Cd1 Cd 0.53770 0.56483 0.30410 1.00000
  Cd2 Cd 0.09460 0.06381 0.80264 1.00000
  O1 O 0.50652 0.12460 0.37084 1.00000
  O2 O 0.12666 0.99602 0.24394 1.00000
  O3 O 0.96392 0.54810 0.27750 1.00000
  O4 O 0.50587 0.63679 0.86075 1.00000
  O5 O 0.66840 0.09029 0.81945 1.00000
  O6 O 0.12564 0.50607 0.73167 1.00000
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