Navigation

HEAS Data Platform · Materials Science Database

MnCd15O16

Alexandria ALEX

Alex-ID: agm021537482 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MnCd15O16
Alex-ID
agm021537482
Elements
3
Sites
32
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
433.40
ų
Cell a
9.5355
Å
Cell b
9.5355
Å
Cell c
4.7665
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCd15O16
Mn
1.00 · 3.1%
Cd
15.00 · 46.9%
O
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-1.4011
eV/atom
Corrected total energy
-147.1883
eV
Raw total energy
-134.2709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
1.8055
Total magnetisation
4.9003
μB

Additional Information

Prototype ID

AB15C16_1_spg123

Decomposition

MnCd31O32 MnO

Computed at

2025-01-02 22:45:16

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: agm021537482).

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 agm021537482
data_agm021537482
_cell_length_a     9.53554
_cell_length_b     9.53554
_cell_length_c     4.76650
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       433.40192
_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 0.00000 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.50000 0.75008 0.50000 1.00000
  Cd4 Cd 0.50000 0.24992 0.50000 1.00000
  Cd5 Cd 0.00000 0.75189 0.50000 1.00000
  Cd6 Cd 0.00000 0.24811 0.50000 1.00000
  Cd7 Cd 0.75008 0.50000 0.50000 1.00000
  Cd8 Cd 0.75189 0.00000 0.50000 1.00000
  Cd9 Cd 0.24992 0.50000 0.50000 1.00000
  Cd10 Cd 0.24811 0.00000 0.50000 1.00000
  Cd11 Cd 0.75119 0.75119 0.00000 1.00000
  Cd12 Cd 0.75119 0.24881 0.00000 1.00000
  Cd13 Cd 0.24881 0.75119 0.00000 1.00000
  Cd14 Cd 0.24881 0.24881 0.00000 1.00000
  Cd15 Cd 0.50000 0.50000 0.00000 1.00000
  O1 O 0.75197 0.50000 0.00000 1.00000
  O2 O 0.76195 0.00000 0.00000 1.00000
  O3 O 0.24803 0.50000 0.00000 1.00000
  O4 O 0.23805 0.00000 0.00000 1.00000
  O5 O 0.74950 0.74950 0.50000 1.00000
  O6 O 0.74950 0.25050 0.50000 1.00000
  O7 O 0.25050 0.74950 0.50000 1.00000
  O8 O 0.25050 0.25050 0.50000 1.00000
  O9 O 0.50000 0.50000 0.50000 1.00000
  O10 O 0.50000 0.00000 0.50000 1.00000
  O11 O 0.00000 0.50000 0.50000 1.00000
  O12 O 0.00000 0.00000 0.50000 1.00000
  O13 O 0.50000 0.75197 0.00000 1.00000
  O14 O 0.50000 0.24803 0.00000 1.00000
  O15 O 0.00000 0.76195 0.00000 1.00000
  O16 O 0.00000 0.23805 0.00000 1.00000
Get direct link