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HEAS Data Platform · Materials Science Database

SrMgSnF

Alexandria ALEX

Alex-ID: agm005203100 · Space group: P4/nmm (#129)

Basic Information

Formula
SrMgSnF
Alex-ID
agm005203100
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
196.95
ų
Cell a
4.2828
Å
Cell b
4.2828
Å
Cell c
10.7371
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMgSnF
Sr
2.00 · 25.0%
Mg
2.00 · 25.0%
Sn
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-1.7818
eV/atom
Corrected total energy
-31.6694
eV
Raw total energy
-31.6694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1525_spg129

Decomposition

Sr(MgSn)2 SrF2

Computed at

2022-07-10 11:42:49.947430

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: agm005203100).

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 agm005203100
data_agm005203100
_cell_length_a     4.28284
_cell_length_b     4.28284
_cell_length_c     10.73706
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.94653
_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 0.00000 0.50000 0.87442 1.00000
  Sr2 Sr 0.50000 0.00000 0.12558 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.50000 0.00000 0.69187 1.00000
  Sn2 Sn 0.00000 0.50000 0.30813 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.00000 0.00000 0.00000 1.00000
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