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BaSc2Si2O7F2

Alexandria ALEX

Alex-ID: agm010706958 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaSc2Si2O7F2
Alex-ID
agm010706958
Elements
5
Sites
28
Space group
P-1 (#2)
Crystal system
triclinic
Volume
375.77
ų
Cell a
5.2935
Å
Cell b
6.8020
Å
Cell c
11.0166
Å
α angle
92.89
°
β angle
101.67
°
γ angle
103.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSc2Si2O7F2
Ba
2.00 · 7.1%
Sc
4.00 · 14.3%
Si
4.00 · 14.3%
O
14.00 · 50.0%
F
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-3.7110
eV/atom
Corrected total energy
-229.8681
eV
Raw total energy
-220.0360
eV

Electronic Structure

Indirect band gap
4.5822
eV
Direct band gap
4.5824
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D2E7_4_spg2

Decomposition

Sc2Si2O7 BaF2

Computed at

2025-02-06 06:43:02

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: agm010706958).

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 agm010706958
data_agm010706958
_cell_length_a     5.29346
_cell_length_b     6.80197
_cell_length_c     11.01661
_cell_angle_alpha  92.89141
_cell_angle_beta   101.67157
_cell_angle_gamma  103.48023
_cell_volume       375.77144
_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 0.60601 0.45298 0.70894 1.00000
  Ba2 Ba 0.39399 0.54702 0.29106 1.00000
  Sc1 Sc 0.28784 0.80138 0.89508 1.00000
  Sc2 Sc 0.71216 0.19862 0.10492 1.00000
  Sc3 Sc 0.24063 0.88051 0.56944 1.00000
  Sc4 Sc 0.75937 0.11949 0.43056 1.00000
  Si1 Si 0.78057 0.97444 0.72904 1.00000
  Si2 Si 0.21943 0.02556 0.27096 1.00000
  Si3 Si 0.17836 0.28903 0.93816 1.00000
  Si4 Si 0.82164 0.71097 0.06184 1.00000
  O1 O 0.90065 0.17009 0.83395 1.00000
  O2 O 0.09935 0.82991 0.16605 1.00000
  O3 O 0.38022 0.13439 0.94937 1.00000
  O4 O 0.61978 0.86561 0.05063 1.00000
  O5 O 0.07828 0.31179 0.06685 1.00000
  O6 O 0.92172 0.68821 0.93315 1.00000
  O7 O 0.29966 0.49557 0.87773 1.00000
  O8 O 0.70034 0.50443 0.12227 1.00000
  O9 O 0.50258 0.82969 0.75249 1.00000
  O10 O 0.49742 0.17031 0.24751 1.00000
  O11 O 0.64767 0.06789 0.60429 1.00000
  O12 O 0.35233 0.93211 0.39571 1.00000
  O13 O 0.99908 0.84622 0.71105 1.00000
  O14 O 0.00092 0.15378 0.28895 1.00000
  F1 F 0.85130 0.83020 0.43815 1.00000
  F2 F 0.14870 0.16980 0.56185 1.00000
  F3 F 0.28242 0.60157 0.52605 1.00000
  F4 F 0.71758 0.39843 0.47395 1.00000
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