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BaLiMg2AlSi3(O5F)2

Alexandria ALEX

Alex-ID: agm005236004 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
BaLiMg2AlSi3(O5F)2
Alex-ID
agm005236004
Elements
7
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
247.43
ų
Cell a
5.3001
Å
Cell b
5.3108
Å
Cell c
10.2968
Å
α angle
95.61
°
β angle
94.66
°
γ angle
119.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiMg2AlSi3(O5F)2
Ba
1.00 · 5.0%
Li
1.00 · 5.0%
Mg
2.00 · 10.0%
Al
1.00 · 5.0%
Si
3.00 · 15.0%
O
10.00 · 50.0%
F
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-3.3631
eV/atom
Corrected total energy
-146.7259
eV
Raw total energy
-139.7030
eV

Electronic Structure

Indirect band gap
4.3029
eV
Direct band gap
4.3167
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0729
μB

Additional Information

Prototype ID

ABCD2E2F3G10_0_spg1

Decomposition

Mg3Si(O2F)2 Li2Si2O5 BaMgSi3O8 BaAl2(SiO4)2 BaF2

Computed at

2023-05-08 04:58:10.709566

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: agm005236004).

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 agm005236004
data_agm005236004
_cell_length_a     5.30008
_cell_length_b     5.31084
_cell_length_c     10.29677
_cell_angle_alpha  95.60653
_cell_angle_beta   94.66026
_cell_angle_gamma  119.81218
_cell_volume       247.42797
_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 0.99341 0.99573 0.97699 1.00000
  Li1 Li 0.49557 0.49942 0.50736 1.00000
  Mg1 Mg 0.16652 0.83310 0.50390 1.00000
  Mg2 Mg 0.83862 0.16890 0.50236 1.00000
  Al1 Al 0.25898 0.59091 0.76757 1.00000
  Si1 Si 0.59571 0.25853 0.77679 1.00000
  Si2 Si 0.74238 0.41013 0.22992 1.00000
  Si3 Si 0.40991 0.74747 0.22983 1.00000
  O1 O 0.50509 0.49348 0.84255 1.00000
  O2 O 0.55215 0.55335 0.16397 1.00000
  O3 O 0.94142 0.39687 0.84438 1.00000
  O4 O 0.40929 0.96128 0.84507 1.00000
  O5 O 0.05386 0.55515 0.16259 1.00000
  O6 O 0.55432 0.05406 0.16036 1.00000
  O7 O 0.19332 0.53418 0.60000 1.00000
  O8 O 0.54032 0.19618 0.61769 1.00000
  O9 O 0.79639 0.45826 0.38616 1.00000
  O10 O 0.46394 0.81093 0.38610 1.00000
  F1 F 0.87719 0.87959 0.60558 1.00000
  F2 F 0.11159 0.10247 0.39084 1.00000
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