Navigation

HEAS Data Platform · Materials Science Database

SrAsF

Alexandria ALEX

Alex-ID: agm091121867 · Space group: Cmcm (#63)

Basic Information

Formula
SrAsF
Alex-ID
agm091121867
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
130.27
ų
Cell a
4.1653
Å
Cell b
4.4423
Å
Cell c
7.3419
Å
α angle
90.00
°
β angle
106.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAsF
Sr
2.00 · 33.3%
As
2.00 · 33.3%
F
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-2.4689
eV/atom
Corrected total energy
-30.3325
eV
Raw total energy
-30.3325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
1.1457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_600_spg11

Decomposition

SrAs3 Sr3As4 SrF2

Computed at

2025-04-13 22:03:44

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: agm091121867).

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 agm091121867
data_agm091121867
_cell_length_a     4.16531
_cell_length_b     4.44229
_cell_length_c     7.34186
_cell_angle_alpha  90.00000
_cell_angle_beta   106.47223
_cell_angle_gamma  90.00000
_cell_volume       130.27462
_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
  Sr1 Sr 0.84585 0.75000 0.19174 1.00000
  Sr2 Sr 0.15415 0.25000 0.80826 1.00000
  As1 As 0.53954 0.75000 0.57881 1.00000
  As2 As 0.46046 0.25000 0.42119 1.00000
  F1 F 0.25012 0.75000 0.00018 1.00000
  F2 F 0.74988 0.25000 0.99982 1.00000
Get direct link