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CsMn2Fe2Ge3(HO6)2

Alexandria ALEX

Alex-ID: agm006254367 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsMn2Fe2Ge3(HO6)2
Alex-ID
agm006254367
Elements
6
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
320.57
ų
Cell a
5.6687
Å
Cell b
5.6746
Å
Cell c
11.6480
Å
α angle
85.72
°
β angle
98.92
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMn2Fe2Ge3(HO6)2
Cs
1.00 · 4.5%
Mn
2.00 · 9.1%
Fe
2.00 · 9.1%
Ge
3.00 · 13.6%
H
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.9889
eV/atom
Corrected total energy
-159.7075
eV
Raw total energy
-142.4524
eV

Electronic Structure

Indirect band gap
0.7843
eV
Direct band gap
0.7850
eV
DOS at Fermi level
-0.1092
Total magnetisation
18.9939
μB

Additional Information

Prototype ID

AB2C2D2E3F12_1_spg1

Decomposition

CsMn3FeGe3(HO6)2 CsMnFe3Ge3(HO6)2

Computed at

2024-02-22 22:07:47

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: agm006254367).

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 agm006254367
data_agm006254367
_cell_length_a     5.66867
_cell_length_b     5.67462
_cell_length_c     11.64795
_cell_angle_alpha  85.71809
_cell_angle_beta   98.91603
_cell_angle_gamma  119.99816
_cell_volume       320.57064
_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 0.49890 0.00085 0.98777 1.00000
  Mn1 Mn 0.33707 0.66332 0.50750 1.00000
  Mn2 Mn 0.67150 0.33465 0.50707 1.00000
  Fe1 Fe 0.08679 0.33066 0.75691 1.00000
  Fe2 Fe 0.99674 0.00251 0.50424 1.00000
  Ge1 Ge 0.75584 0.66717 0.75955 1.00000
  Ge2 Ge 0.91836 0.67103 0.24816 1.00000
  Ge3 Ge 0.25233 0.33540 0.24783 1.00000
  H1 H 0.36389 0.99705 0.67529 1.00000
  H2 H 0.61551 0.99238 0.32264 1.00000
  O1 O 0.35080 0.99884 0.59093 1.00000
  O2 O 0.63520 0.99403 0.40688 1.00000
  O3 O 0.03131 0.32894 0.59272 1.00000
  O4 O 0.70542 0.66955 0.60330 1.00000
  O5 O 0.96515 0.67289 0.39914 1.00000
  O6 O 0.30372 0.33348 0.39861 1.00000
  O7 O 0.02775 0.98591 0.81445 1.00000
  O8 O 0.03547 0.00270 0.18321 1.00000
  O9 O 0.83785 0.41233 0.81230 1.00000
  O10 O 0.45170 0.59989 0.81254 1.00000
  O11 O 0.09386 0.53155 0.18551 1.00000
  O12 O 0.56485 0.47495 0.18343 1.00000
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