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Cs2Mn4Fe2Ge4O15

Alexandria ALEX

Alex-ID: agm010161144 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Cs2Mn4Fe2Ge4O15
Alex-ID
agm010161144
Elements
5
Sites
27
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
449.77
ų
Cell a
10.1230
Å
Cell b
10.1230
Å
Cell c
10.1230
Å
α angle
148.07
°
β angle
123.95
°
γ angle
65.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Mn4Fe2Ge4O15
Cs
2.00 · 7.4%
Mn
4.00 · 14.8%
Fe
2.00 · 7.4%
Ge
4.00 · 14.8%
O
15.00 · 55.6%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-2.0510
eV/atom
Corrected total energy
-203.5354
eV
Raw total energy
-180.8117
eV

Electronic Structure

Indirect band gap
1.1446
eV
Direct band gap
1.1446
eV
DOS at Fermi level
-0.0191
Total magnetisation
28.0003
μB

Additional Information

Prototype ID

A2B2C4D4E15_2_spg44

Decomposition

Cs4Ge3O8 Cs3FeGe2O7 Mn2GeO4 Fe2GeO4 Fe3Ge

Computed at

2024-11-10 18:47:02.362666

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: agm010161144).

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 agm010161144
data_agm010161144
_cell_length_a     10.12296
_cell_length_b     10.12296
_cell_length_c     10.12296
_cell_angle_alpha  148.07084
_cell_angle_beta   123.95286
_cell_angle_gamma  65.97010
_cell_volume       449.77252
_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 0.62140 0.56329 0.94189 1.00000
  Cs2 Cs 0.37860 0.32050 0.94189 1.00000
  Mn1 Mn 0.61755 0.83703 0.83802 1.00000
  Mn2 Mn 0.99901 0.83703 0.21947 1.00000
  Mn3 Mn 0.00099 0.22047 0.83802 1.00000
  Mn4 Mn 0.38245 0.22047 0.21947 1.00000
  Fe1 Fe 0.84379 0.37374 0.21753 1.00000
  Fe2 Fe 0.15621 0.37374 0.52995 1.00000
  Ge1 Ge 0.31809 0.93247 0.25056 1.00000
  Ge2 Ge 0.68191 0.93247 0.61438 1.00000
  Ge3 Ge 0.18608 0.69813 0.51205 1.00000
  Ge4 Ge 0.81392 0.32597 0.51205 1.00000
  O1 O 0.50000 0.01881 0.51881 1.00000
  O2 O 0.30422 0.62299 0.92721 1.00000
  O3 O 0.69578 0.62299 0.31878 1.00000
  O4 O 0.20418 0.03441 0.83023 1.00000
  O5 O 0.79582 0.62605 0.83023 1.00000
  O6 O 0.91501 0.35961 0.44460 1.00000
  O7 O 0.08499 0.52959 0.44460 1.00000
  O8 O 0.16520 0.01755 0.34053 1.00000
  O9 O 0.67702 0.01755 0.85235 1.00000
  O10 O 0.83480 0.17533 0.85235 1.00000
  O11 O 0.32298 0.17533 0.34053 1.00000
  O12 O 0.61367 0.14986 0.23058 1.00000
  O13 O 0.08072 0.61691 0.23058 1.00000
  O14 O 0.91928 0.14986 0.53618 1.00000
  O15 O 0.38633 0.61691 0.53618 1.00000
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