Navigation

HEAS Data Platform · Materials Science Database

Ba2Sr7F3

Alexandria ALEX

Alex-ID: agm101635233 · Space group: Cm (#8)

Basic Information

Formula
Ba2Sr7F3
Alex-ID
agm101635233
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
519.38
ų
Cell a
7.4795
Å
Cell b
7.6108
Å
Cell c
11.5431
Å
α angle
78.08
°
β angle
65.16
°
γ angle
60.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr7F3
Ba
2.00 · 16.7%
Sr
7.00 · 58.3%
F
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-1.4998
eV/atom
Corrected total energy
-37.9311
eV
Raw total energy
-37.9311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_727_spg1

Decomposition

SrF2 Ba15Sr Sr

Computed at

2025-05-16 06:46:23

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: agm101635233).

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 agm101635233
data_agm101635233
_cell_length_a     7.47955
_cell_length_b     7.61085
_cell_length_c     11.54311
_cell_angle_alpha  78.07832
_cell_angle_beta   65.16439
_cell_angle_gamma  60.57065
_cell_volume       519.37944
_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 0.26215 0.28658 0.03538 1.00000
  Ba2 Ba 0.59057 0.62996 0.03533 1.00000
  Sr1 Sr 0.72612 0.64257 0.36629 1.00000
  Sr2 Sr 0.15612 0.64595 0.70116 1.00000
  Sr3 Sr 0.84373 0.27085 0.70118 1.00000
  Sr4 Sr 0.46687 0.95848 0.70562 1.00000
  Sr5 Sr 0.93860 0.95834 0.03564 1.00000
  Sr6 Sr 0.04463 0.95830 0.35735 1.00000
  Sr7 Sr 0.41043 0.27401 0.36627 1.00000
  F1 F 0.19328 0.95820 0.12134 1.00000
  F2 F 0.09835 0.95858 0.78735 1.00000
  F3 F 0.76916 0.95818 0.28708 1.00000
Get direct link