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Cs3Mn2Ge4(O2F)5

Alexandria ALEX

Alex-ID: agm010233185 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Cs3Mn2Ge4(O2F)5
Alex-ID
agm010233185
Elements
5
Sites
96
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,665.92
ų
Cell a
8.7348
Å
Cell b
10.1956
Å
Cell c
18.7063
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Mn2Ge4(O2F)5
Cs
12.00 · 12.5%
Mn
8.00 · 8.3%
Ge
16.00 · 16.7%
O
40.00 · 41.7%
F
20.00 · 20.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4129
eV/atom
Corrected total energy
-615.8898
eV
Raw total energy
-574.3514
eV

Electronic Structure

Indirect band gap
0.8945
eV
Direct band gap
0.8945
eV
DOS at Fermi level
-0.0978
Total magnetisation
32.0000
μB

Additional Information

Prototype ID

A2B3C4D5E10_0_spg62

Decomposition

Cs3Mn2Ge4(O2F)5

Computed at

2024-12-17 00:18:16.450358

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: agm010233185).

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 agm010233185
data_agm010233185
_cell_length_a     8.73480
_cell_length_b     10.19565
_cell_length_c     18.70625
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1665.92179
_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 0.75000 0.00022 0.51785 1.00000
  Cs2 Cs 0.75000 0.50022 0.98215 1.00000
  Cs3 Cs 0.25000 0.99978 0.48215 1.00000
  Cs4 Cs 0.25000 0.49978 0.01785 1.00000
  Cs5 Cs 0.75000 0.87578 0.11410 1.00000
  Cs6 Cs 0.75000 0.37578 0.38590 1.00000
  Cs7 Cs 0.25000 0.12422 0.88590 1.00000
  Cs8 Cs 0.25000 0.62422 0.61410 1.00000
  Cs9 Cs 0.75000 0.62719 0.61147 1.00000
  Cs10 Cs 0.75000 0.12719 0.88853 1.00000
  Cs11 Cs 0.25000 0.37281 0.38853 1.00000
  Cs12 Cs 0.25000 0.87281 0.11147 1.00000
  Mn1 Mn 0.50057 0.67956 0.44360 1.00000
  Mn2 Mn 0.99943 0.17956 0.05640 1.00000
  Mn3 Mn 0.00057 0.32044 0.55640 1.00000
  Mn4 Mn 0.49943 0.82044 0.94360 1.00000
  Mn5 Mn 0.49943 0.32044 0.55640 1.00000
  Mn6 Mn 0.00057 0.82044 0.94360 1.00000
  Mn7 Mn 0.99943 0.67956 0.44360 1.00000
  Mn8 Mn 0.50057 0.17956 0.05640 1.00000
  Ge1 Ge 0.93491 0.91890 0.32009 1.00000
  Ge2 Ge 0.56509 0.41890 0.17991 1.00000
  Ge3 Ge 0.43491 0.08110 0.67991 1.00000
  Ge4 Ge 0.06509 0.58110 0.82009 1.00000
  Ge5 Ge 0.06509 0.08110 0.67991 1.00000
  Ge6 Ge 0.43491 0.58110 0.82009 1.00000
  Ge7 Ge 0.56509 0.91890 0.32009 1.00000
  Ge8 Ge 0.93491 0.41890 0.17991 1.00000
  Ge9 Ge 0.56302 0.83989 0.77376 1.00000
  Ge10 Ge 0.93698 0.33989 0.72624 1.00000
  Ge11 Ge 0.06302 0.16011 0.22624 1.00000
  Ge12 Ge 0.43698 0.66011 0.27376 1.00000
  Ge13 Ge 0.43698 0.16011 0.22624 1.00000
  Ge14 Ge 0.06302 0.66011 0.27376 1.00000
  Ge15 Ge 0.93698 0.83989 0.77376 1.00000
  Ge16 Ge 0.56302 0.33989 0.72624 1.00000
  O1 O 0.75000 0.99229 0.31749 1.00000
  O2 O 0.75000 0.49229 0.18251 1.00000
  O3 O 0.25000 0.00771 0.68251 1.00000
  O4 O 0.25000 0.50771 0.81749 1.00000
  O5 O 0.75000 0.77101 0.77231 1.00000
  O6 O 0.75000 0.27101 0.72769 1.00000
  O7 O 0.25000 0.22899 0.22769 1.00000
  O8 O 0.25000 0.72899 0.27231 1.00000
  O9 O 0.50975 0.85697 0.40228 1.00000
  O10 O 0.99025 0.35697 0.09772 1.00000
  O11 O 0.00975 0.14303 0.59772 1.00000
  O12 O 0.49025 0.64303 0.90228 1.00000
  O13 O 0.49025 0.14303 0.59772 1.00000
  O14 O 0.00975 0.64303 0.90228 1.00000
  O15 O 0.99025 0.85697 0.40228 1.00000
  O16 O 0.50975 0.35697 0.09772 1.00000
  O17 O 0.50829 0.91322 0.85440 1.00000
  O18 O 0.99171 0.41322 0.64560 1.00000
  O19 O 0.00829 0.08678 0.14560 1.00000
  O20 O 0.49171 0.58678 0.35440 1.00000
  O21 O 0.49171 0.08678 0.14560 1.00000
  O22 O 0.00829 0.58678 0.35440 1.00000
  O23 O 0.99171 0.91322 0.85440 1.00000
  O24 O 0.50829 0.41322 0.64560 1.00000
  O25 O 0.55948 0.94828 0.70002 1.00000
  O26 O 0.94052 0.44828 0.79998 1.00000
  O27 O 0.05948 0.05172 0.29998 1.00000
  O28 O 0.44052 0.55172 0.20002 1.00000
  O29 O 0.44052 0.05172 0.29998 1.00000
  O30 O 0.05948 0.55172 0.20002 1.00000
  O31 O 0.94052 0.94828 0.70002 1.00000
  O32 O 0.55948 0.44828 0.79998 1.00000
  O33 O 0.55356 0.79813 0.25072 1.00000
  O34 O 0.94644 0.29813 0.24928 1.00000
  O35 O 0.05356 0.20187 0.74928 1.00000
  O36 O 0.44644 0.70187 0.75072 1.00000
  O37 O 0.44644 0.20187 0.74928 1.00000
  O38 O 0.05356 0.70187 0.75072 1.00000
  O39 O 0.94644 0.79813 0.25072 1.00000
  O40 O 0.55356 0.29813 0.24928 1.00000
  F1 F 0.50000 0.00000 0.00000 1.00000
  F2 F 0.00000 0.50000 0.50000 1.00000
  F3 F 0.00000 0.00000 0.00000 1.00000
  F4 F 0.50000 0.50000 0.50000 1.00000
  F5 F 0.75000 0.66236 0.44883 1.00000
  F6 F 0.75000 0.16236 0.05117 1.00000
  F7 F 0.25000 0.33764 0.55117 1.00000
  F8 F 0.25000 0.83764 0.94883 1.00000
  F9 F 0.75000 0.82595 0.95162 1.00000
  F10 F 0.75000 0.32595 0.54838 1.00000
  F11 F 0.25000 0.17405 0.04838 1.00000
  F12 F 0.25000 0.67405 0.45162 1.00000
  F13 F 0.50256 0.76415 0.53355 1.00000
  F14 F 0.99744 0.26415 0.96645 1.00000
  F15 F 0.00256 0.23585 0.46645 1.00000
  F16 F 0.49744 0.73585 0.03355 1.00000
  F17 F 0.49744 0.23585 0.46645 1.00000
  F18 F 0.00256 0.73585 0.03355 1.00000
  F19 F 0.99744 0.76415 0.53355 1.00000
  F20 F 0.50256 0.26415 0.96645 1.00000
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