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MnCd2GeO5

Alexandria ALEX

Alex-ID: agm005149165 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
MnCd2GeO5
Alex-ID
agm005149165
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
233.43
ų
Cell a
3.2741
Å
Cell b
6.5317
Å
Cell c
11.2752
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCd2GeO5
Mn
2.00 · 11.1%
Cd
4.00 · 22.2%
Ge
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
-1.7137
eV/atom
Corrected total energy
-111.6968
eV
Raw total energy
-101.3122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2065
eV
DOS at Fermi level
0.8468
Total magnetisation
9.9684
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Cd2GeO4 MnCdGeO4 MnCd31O32

Computed at

2023-01-17 14:33:49.106054

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: agm005149165).

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 agm005149165
data_agm005149165
_cell_length_a     3.27415
_cell_length_b     6.53166
_cell_length_c     11.27519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.51520
_cell_volume       233.43039
_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 0.78802 0.57603 0.54199 1.00000
  Mn2 Mn 0.21198 0.42397 0.04199 1.00000
  Cd1 Cd 0.81592 0.63184 0.81408 1.00000
  Cd2 Cd 0.08876 0.17753 0.67814 1.00000
  Cd3 Cd 0.18408 0.36816 0.31408 1.00000
  Cd4 Cd 0.91124 0.82247 0.17814 1.00000
  Ge1 Ge 0.51656 0.03311 0.93412 1.00000
  Ge2 Ge 0.48344 0.96689 0.43412 1.00000
  O1 O 0.36851 0.73702 0.95525 1.00000
  O2 O 0.66392 0.32785 0.92927 1.00000
  O3 O 0.49802 0.99603 0.77356 1.00000
  O4 O 0.26088 0.52176 0.67565 1.00000
  O5 O 0.97349 0.94698 0.52190 1.00000
  O6 O 0.63149 0.26298 0.45525 1.00000
  O7 O 0.33608 0.67215 0.42927 1.00000
  O8 O 0.50198 0.00397 0.27356 1.00000
  O9 O 0.73912 0.47824 0.17565 1.00000
  O10 O 0.02651 0.05302 0.02190 1.00000
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