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Cs2Mn2Cd4Ge4O15

Alexandria ALEX

Alex-ID: agm010150876 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Cs2Mn2Cd4Ge4O15
Alex-ID
agm010150876
Elements
5
Sites
27
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
485.91
ų
Cell a
10.3638
Å
Cell b
10.3638
Å
Cell c
10.3638
Å
α angle
148.05
°
β angle
123.40
°
γ angle
66.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Mn2Cd4Ge4O15
Cs
2.00 · 7.4%
Mn
2.00 · 7.4%
Cd
4.00 · 14.8%
Ge
4.00 · 14.8%
O
15.00 · 55.6%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.9249
eV/atom
Corrected total energy
-168.5609
eV
Raw total energy
-154.6648
eV

Electronic Structure

Indirect band gap
0.6429
eV
Direct band gap
0.7597
eV
DOS at Fermi level
-0.1660
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

A2B2C4D4E15_2_spg44

Decomposition

MnCdGeO4 MnCd31O32 Cs4Ge3O8 Cd2GeO4

Computed at

2024-10-01 00:40:28.659386

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: agm010150876).

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 agm010150876
data_agm010150876
_cell_length_a     10.36382
_cell_length_b     10.36382
_cell_length_c     10.36382
_cell_angle_alpha  148.04819
_cell_angle_beta   123.40306
_cell_angle_gamma  66.48314
_cell_volume       485.90846
_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
  Cs1 Cs 0.38003 0.43193 0.05190 1.00000
  Cs2 Cs 0.61997 0.67187 0.05190 1.00000
  Mn1 Mn 0.84325 0.61473 0.45798 1.00000
  Mn2 Mn 0.15675 0.61473 0.77148 1.00000
  Cd1 Cd 0.99620 0.17859 0.79588 1.00000
  Cd2 Cd 0.38271 0.17859 0.18239 1.00000
  Cd3 Cd 0.61729 0.79968 0.79588 1.00000
  Cd4 Cd 0.00380 0.79968 0.18239 1.00000
  Ge1 Ge 0.32321 0.05607 0.37928 1.00000
  Ge2 Ge 0.67679 0.05607 0.73287 1.00000
  Ge3 Ge 0.81473 0.31428 0.49955 1.00000
  Ge4 Ge 0.18527 0.68483 0.49955 1.00000
  O1 O 0.50000 0.97678 0.47678 1.00000
  O2 O 0.30382 0.35750 0.66131 1.00000
  O3 O 0.69618 0.35750 0.05368 1.00000
  O4 O 0.79331 0.98468 0.19137 1.00000
  O5 O 0.20669 0.39806 0.19137 1.00000
  O6 O 0.08519 0.64400 0.55880 1.00000
  O7 O 0.91481 0.47361 0.55880 1.00000
  O8 O 0.33053 0.96086 0.13923 1.00000
  O9 O 0.82163 0.96086 0.63033 1.00000
  O10 O 0.66947 0.80870 0.63033 1.00000
  O11 O 0.17837 0.80870 0.13923 1.00000
  O12 O 0.08376 0.85565 0.47745 1.00000
  O13 O 0.62180 0.39369 0.47745 1.00000
  O14 O 0.37820 0.85565 0.77189 1.00000
  O15 O 0.91624 0.39369 0.77189 1.00000
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