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BaMgSnF

Alexandria ALEX

Alex-ID: agm005203102 · Space group: P4/nmm (#129)

Basic Information

Formula
BaMgSnF
Alex-ID
agm005203102
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
219.99
ų
Cell a
4.4434
Å
Cell b
4.4434
Å
Cell c
11.1421
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMgSnF
Ba
2.00 · 25.0%
Mg
2.00 · 25.0%
Sn
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0959
eV/atom
Formation energy
-1.7779
eV/atom
Corrected total energy
-32.1044
eV
Raw total energy
-32.1044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1525_spg129

Decomposition

Ba(MgSn)2 BaF2

Computed at

2022-08-07 13:24:08.377996

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: agm005203102).

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 agm005203102
data_agm005203102
_cell_length_a     4.44340
_cell_length_b     4.44340
_cell_length_c     11.14213
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.98752
_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 0.00000 0.50000 0.86458 1.00000
  Ba2 Ba 0.50000 0.00000 0.13542 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 0.67964 1.00000
  Sn2 Sn 0.00000 0.50000 0.32036 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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