CsMgMn2GaGe3(O5F)2

Alexandria ALEX

Alex-ID: agm010260686 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CsMgMn2GaGe3(O5F)2

Alex-ID

agm010260686

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

310.58

Å³

Cell a

5.6179

Cell b

5.6150

Cell c

11.5197

α angle

94.73

β angle

95.01

γ angle

119.86

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsMgMn2GaGe3(O5F)2

1.00 · 5.0%

2.00 · 10.0%

1.00 · 5.0%

3.00 · 15.0%

10.00 · 50.0%

2.00 · 10.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.4410

eV/atom

Corrected total energy

-138.9170

Raw total energy

-128.5324

Electronic Structure

Indirect band gap

1.5438

Direct band gap

1.6480

DOS at Fermi level

0.0000

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

ABCD2E2F3G10_0_spg1

Decomposition

CsMgMn2GaGe3(O5F)2

Computed at

2024-09-30 17:32:56.662714

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: agm010260686).

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 agm010260686
data_agm010260686
_cell_length_a     5.61793
_cell_length_b     5.61502
_cell_length_c     11.51974
_cell_angle_alpha  94.73248
_cell_angle_beta   95.00654
_cell_angle_gamma  119.86396
_cell_volume       310.57635
_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 0.50215 0.50952 0.01625 1.00000
  Mg1 Mg 0.66804 0.32706 0.49513 1.00000
  Mn1 Mn 0.00494 0.00342 0.49249 1.00000
  Mn2 Mn 0.32668 0.66229 0.49243 1.00000
  Ga1 Ga 0.91075 0.24922 0.24397 1.00000
  Ge1 Ge 0.24905 0.91659 0.23890 1.00000
  Ge2 Ge 0.07876 0.75080 0.75372 1.00000
  Ge3 Ge 0.74610 0.08659 0.75341 1.00000
  O1 O 0.98551 0.97989 0.18601 1.00000
  O2 O 0.96558 0.97135 0.81693 1.00000
  O3 O 0.14350 0.57021 0.18587 1.00000
  O4 O 0.55018 0.13133 0.17915 1.00000
  O5 O 0.90698 0.44116 0.81899 1.00000
  O6 O 0.43511 0.90977 0.81678 1.00000
  O7 O 0.95849 0.30147 0.40836 1.00000
  O8 O 0.31442 0.97719 0.39877 1.00000
  O9 O 0.02470 0.69334 0.59980 1.00000
  O10 O 0.69687 0.03874 0.59930 1.00000
  F1 F 0.63976 0.61695 0.41162 1.00000
  F2 F 0.39246 0.36310 0.59212 1.00000

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