Cs5Mn(GeO4)2

Alexandria ALEX

Alex-ID: agm020276789 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Cs5Mn(GeO4)2

Alex-ID

agm020276789

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

776.50

Å³

Cell a

7.3778

Cell b

7.3778

Cell c

14.8783

α angle

87.58

β angle

92.42

γ angle

73.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs5Mn(GeO4)2

10.00 · 31.3%

2.00 · 6.3%

4.00 · 12.5%

16.00 · 50.0%

Energy & Stability

Energy above hull

0.0263

eV/atom

Formation energy

-2.0032

eV/atom

Corrected total energy

-188.8053

Raw total energy

-174.2070

Electronic Structure

Indirect band gap

2.1296

Direct band gap

2.1296

DOS at Fermi level

0.0000

Total magnetisation

7.8558

μB

Additional Information

Prototype ID

AB2C5D8_14_spg15

Decomposition

Cs2GeO3 CsMnO2

Computed at

2025-01-06 21:17:18

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: agm020276789).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020276789
data_agm020276789
_cell_length_a     7.37785
_cell_length_b     7.37785
_cell_length_c     14.87834
_cell_angle_alpha  87.58479
_cell_angle_beta   92.41521
_cell_angle_gamma  73.97933
_cell_volume       776.50273
_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 0.06827 0.64065 0.66053 1.00000
  Cs2 Cs 0.07751 0.26056 0.89970 1.00000
  Cs3 Cs 0.35935 0.93173 0.16053 1.00000
  Cs4 Cs 0.73944 0.92249 0.39970 1.00000
  Cs5 Cs 0.62243 0.62243 0.75000 1.00000
  Cs6 Cs 0.37757 0.37757 0.25000 1.00000
  Cs7 Cs 0.26056 0.07751 0.60030 1.00000
  Cs8 Cs 0.64065 0.06827 0.83947 1.00000
  Cs9 Cs 0.92249 0.73944 0.10030 1.00000
  Cs10 Cs 0.93173 0.35935 0.33947 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.20898 0.72128 0.88565 1.00000
  Ge2 Ge 0.27872 0.79102 0.38565 1.00000
  Ge3 Ge 0.72128 0.20898 0.61435 1.00000
  Ge4 Ge 0.79102 0.27872 0.11435 1.00000
  O1 O 0.27480 0.87873 0.81148 1.00000
  O2 O 0.29869 0.73158 0.00307 1.00000
  O3 O 0.12127 0.72520 0.31148 1.00000
  O4 O 0.26842 0.70131 0.50307 1.00000
  O5 O 0.38277 0.48131 0.88381 1.00000
  O6 O 0.70795 0.97639 0.62281 1.00000
  O7 O 0.51869 0.61723 0.38381 1.00000
  O8 O 0.97639 0.70795 0.87719 1.00000
  O9 O 0.02361 0.29205 0.12281 1.00000
  O10 O 0.48131 0.38277 0.61619 1.00000
  O11 O 0.29205 0.02361 0.37719 1.00000
  O12 O 0.61723 0.51869 0.11619 1.00000
  O13 O 0.73158 0.29869 0.49693 1.00000
  O14 O 0.87873 0.27480 0.68852 1.00000
  O15 O 0.70131 0.26842 0.99693 1.00000
  O16 O 0.72520 0.12127 0.18852 1.00000

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