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MnCd3(GeO4)2

Alexandria ALEX

Alex-ID: agm011664570 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
MnCd3(GeO4)2
Alex-ID
agm011664570
Elements
4
Sites
28
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
392.64
ų
Cell a
11.3501
Å
Cell b
5.2252
Å
Cell c
8.4141
Å
α angle
51.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCd3(GeO4)2
Mn
2.00 · 7.1%
Cd
6.00 · 21.4%
Ge
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.8612
eV/atom
Corrected total energy
-173.7939
eV
Raw total energy
-159.1956
eV

Electronic Structure

Indirect band gap
0.6330
eV
Direct band gap
0.6330
eV
DOS at Fermi level
-0.2678
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C3D8_819_spg14

Decomposition

Cd2GeO4 MnCdGeO4

Computed at

2024-09-13 12:50:16.170306

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: agm011664570).

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 agm011664570
data_agm011664570
_cell_length_a     11.35009
_cell_length_b     5.22523
_cell_length_c     8.41406
_cell_angle_alpha  51.89120
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       392.64168
_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 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.50000 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.77963 0.24476 0.24474 1.00000
  Cd4 Cd 0.27963 0.75524 0.25526 1.00000
  Cd5 Cd 0.22037 0.75524 0.75526 1.00000
  Cd6 Cd 0.72037 0.24476 0.74474 1.00000
  Ge1 Ge 0.59436 0.69161 0.23971 1.00000
  Ge2 Ge 0.09436 0.30839 0.26029 1.00000
  Ge3 Ge 0.40564 0.30839 0.76029 1.00000
  Ge4 Ge 0.90564 0.69161 0.73971 1.00000
  O1 O 0.59167 0.03206 0.23620 1.00000
  O2 O 0.09167 0.96794 0.26380 1.00000
  O3 O 0.40833 0.96794 0.76380 1.00000
  O4 O 0.90833 0.03206 0.73620 1.00000
  O5 O 0.95097 0.46306 0.25971 1.00000
  O6 O 0.45097 0.53694 0.24029 1.00000
  O7 O 0.04903 0.53694 0.74029 1.00000
  O8 O 0.54903 0.46306 0.75971 1.00000
  O9 O 0.65885 0.74156 0.02748 1.00000
  O10 O 0.15885 0.25844 0.47252 1.00000
  O11 O 0.33712 0.67105 0.54649 1.00000
  O12 O 0.83712 0.32895 0.95351 1.00000
  O13 O 0.34115 0.25844 0.97252 1.00000
  O14 O 0.84115 0.74156 0.52748 1.00000
  O15 O 0.66288 0.32895 0.45351 1.00000
  O16 O 0.16288 0.67105 0.04649 1.00000
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