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CsMgMn2InGe3(O5F)2

Alexandria ALEX

Alex-ID: agm010268752 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsMgMn2InGe3(O5F)2
Alex-ID
agm010268752
Elements
7
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
321.19
ų
Cell a
5.6581
Å
Cell b
5.6677
Å
Cell c
11.7099
Å
α angle
95.02
°
β angle
94.70
°
γ angle
119.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMgMn2InGe3(O5F)2
Cs
1.00 · 5.0%
Mg
1.00 · 5.0%
Mn
2.00 · 10.0%
In
1.00 · 5.0%
Ge
3.00 · 15.0%
O
10.00 · 50.0%
F
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-2.3625
eV/atom
Corrected total energy
-137.0858
eV
Raw total energy
-126.7012
eV

Electronic Structure

Indirect band gap
1.3155
eV
Direct band gap
1.4050
eV
DOS at Fermi level
-0.0009
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD2E2F3G10_0_spg1

Decomposition

Cs6Mn2In2Ge9O26 MgMn(GeO3)2 MnGeO3 In2O3 Cs4Mg3F10 MgF2

Computed at

2024-08-25 00:02:10.813963

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: agm010268752).

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 agm010268752
data_agm010268752
_cell_length_a     5.65811
_cell_length_b     5.66769
_cell_length_c     11.70987
_cell_angle_alpha  95.01678
_cell_angle_beta   94.70088
_cell_angle_gamma  119.79540
_cell_volume       321.19339
_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 0.49351 0.50214 0.99915 1.00000
  Mg1 Mg 0.67429 0.33226 0.50186 1.00000
  Mn1 Mn 0.99707 0.99023 0.50524 1.00000
  Mn2 Mn 0.33439 0.66968 0.50470 1.00000
  In1 In 0.75217 0.09030 0.75909 1.00000
  Ge1 Ge 0.08515 0.75097 0.76182 1.00000
  Ge2 Ge 0.24599 0.92255 0.24759 1.00000
  Ge3 Ge 0.91264 0.25775 0.24823 1.00000
  O1 O 0.08291 0.05073 0.81316 1.00000
  O2 O 0.05024 0.06077 0.18489 1.00000
  O3 O 0.40752 0.79587 0.81479 1.00000
  O4 O 0.83585 0.47602 0.82268 1.00000
  O5 O 0.55770 0.07320 0.18430 1.00000
  O6 O 0.06452 0.56714 0.18421 1.00000
  O7 O 0.69413 0.03477 0.57940 1.00000
  O8 O 0.02385 0.68425 0.60295 1.00000
  O9 O 0.30085 0.97192 0.39864 1.00000
  O10 O 0.96402 0.30805 0.39950 1.00000
  F1 F 0.38089 0.35666 0.58109 1.00000
  F2 F 0.64229 0.60471 0.40673 1.00000
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