BaLiMn2AlGe3(O5F)2

Alexandria ALEX

Alex-ID: agm010264014 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

BaLiMn2AlGe3(O5F)2

Alex-ID

agm010264014

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

276.27

Å³

Cell a

5.5108

Cell b

5.5112

Cell c

10.6524

α angle

85.15

β angle

99.79

γ angle

119.94

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaLiMn2AlGe3(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

0.0274

eV/atom

Formation energy

-2.6129

eV/atom

Corrected total energy

-144.4554

Raw total energy

-134.0708

Electronic Structure

Indirect band gap

0.9606

Direct band gap

1.0050

DOS at Fermi level

-0.0371

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

ABCD2E2F3G10_0_spg1

Decomposition

LiAlGeO4 MnGeO3 BaF2

Computed at

2025-01-04 12:10:12

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: agm010264014).

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 agm010264014
data_agm010264014
_cell_length_a     5.51082
_cell_length_b     5.51115
_cell_length_c     10.65239
_cell_angle_alpha  85.14720
_cell_angle_beta   99.79135
_cell_angle_gamma  119.93824
_cell_volume       276.27018
_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
  Ba1 Ba 0.99428 0.99977 0.97447 1.00000
  Li1 Li 0.49976 0.00719 0.51115 1.00000
  Mn1 Mn 0.83071 0.66319 0.50742 1.00000
  Mn2 Mn 0.17146 0.32676 0.50630 1.00000
  Al1 Al 0.59424 0.33207 0.77369 1.00000
  Ge1 Ge 0.26330 0.66753 0.77679 1.00000
  Ge2 Ge 0.40929 0.66974 0.22665 1.00000
  Ge3 Ge 0.74315 0.33464 0.22688 1.00000
  O1 O 0.51260 0.00032 0.84737 1.00000
  O2 O 0.48924 0.00239 0.15051 1.00000
  O3 O 0.39064 0.43841 0.84637 1.00000
  O4 O 0.95102 0.56105 0.84572 1.00000
  O5 O 0.61374 0.56396 0.15164 1.00000
  O6 O 0.05145 0.44072 0.15049 1.00000
  O7 O 0.53553 0.33170 0.60975 1.00000
  O8 O 0.20695 0.66916 0.61146 1.00000
  O9 O 0.46197 0.66782 0.38941 1.00000
  O10 O 0.79912 0.33143 0.38972 1.00000
  F1 F 0.86072 0.00055 0.61203 1.00000
  F2 F 0.12083 0.99163 0.39218 1.00000

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