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MnCd3(SiO4)2

Alexandria ALEX

Alex-ID: agm011662601 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
MnCd3(SiO4)2
Alex-ID
agm011662601
Elements
4
Sites
28
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
369.89
ų
Cell a
5.0973
Å
Cell b
6.5672
Å
Cell c
11.0498
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCd3(SiO4)2
Mn
2.00 · 7.1%
Cd
6.00 · 21.4%
Si
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-2.3178
eV/atom
Corrected total energy
-189.8017
eV
Raw total energy
-175.2034
eV

Electronic Structure

Indirect band gap
1.3386
eV
Direct band gap
1.3386
eV
DOS at Fermi level
-0.0005
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C3D8_817_spg26

Decomposition

MnCd7(SiO4)4 MnCdSiO4

Computed at

2024-09-23 07:31:10.868393

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: agm011662601).

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 agm011662601
data_agm011662601
_cell_length_a     5.09731
_cell_length_b     6.56724
_cell_length_c     11.04978
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.89461
_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 0.24166 0.50000 0.21952 1.00000
  Mn2 Mn 0.75834 0.50000 0.71952 1.00000
  Cd1 Cd 0.26458 0.00000 0.78212 1.00000
  Cd2 Cd 0.73542 0.00000 0.28212 1.00000
  Cd3 Cd 0.24677 0.74678 0.50113 1.00000
  Cd4 Cd 0.75323 0.25322 0.00113 1.00000
  Cd5 Cd 0.24677 0.25322 0.50113 1.00000
  Cd6 Cd 0.75323 0.74678 0.00113 1.00000
  Si1 Si 0.67801 0.50000 0.39997 1.00000
  Si2 Si 0.32199 0.50000 0.89997 1.00000
  Si3 Si 0.81756 0.00000 0.60104 1.00000
  Si4 Si 0.18244 0.00000 0.10104 1.00000
  O1 O 0.53517 0.69768 0.33315 1.00000
  O2 O 0.46483 0.30232 0.83315 1.00000
  O3 O 0.94477 0.20544 0.66663 1.00000
  O4 O 0.05523 0.79456 0.16663 1.00000
  O5 O 0.94477 0.79456 0.66663 1.00000
  O6 O 0.05523 0.20544 0.16663 1.00000
  O7 O 0.53517 0.30232 0.33315 1.00000
  O8 O 0.46483 0.69768 0.83315 1.00000
  O9 O 0.00043 0.50000 0.39479 1.00000
  O10 O 0.99957 0.50000 0.89479 1.00000
  O11 O 0.49496 0.00000 0.59651 1.00000
  O12 O 0.50504 0.00000 0.09651 1.00000
  O13 O 0.43629 0.50000 0.04289 1.00000
  O14 O 0.56371 0.50000 0.54289 1.00000
  O15 O 0.05245 0.00000 0.96132 1.00000
  O16 O 0.94755 0.00000 0.46132 1.00000
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