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Ba2MgSnH

Alexandria ALEX

Alex-ID: agm007624319 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ba2MgSnH
Alex-ID
agm007624319
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
333.89
ų
Cell a
4.9096
Å
Cell b
6.9347
Å
Cell c
10.5978
Å
α angle
67.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2MgSnH
Ba
4.00 · 40.0%
Mg
2.00 · 20.0%
Sn
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.4620
eV/atom
Corrected total energy
-29.9849
eV
Raw total energy
-29.9849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
4.1254
Total magnetisation
1.5344
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

BaMgSn BaMg2 BaH2 Ba2Sn

Computed at

2024-03-06 02:45:05.454724

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: agm007624319).

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 agm007624319
data_agm007624319
_cell_length_a     4.90963
_cell_length_b     6.93474
_cell_length_c     10.59783
_cell_angle_alpha  67.72318
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.89396
_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 0.25000 0.78177 0.94605 1.00000
  Ba2 Ba 0.25000 0.79572 0.42887 1.00000
  Ba3 Ba 0.75000 0.21823 0.05395 1.00000
  Ba4 Ba 0.75000 0.20428 0.57113 1.00000
  Mg1 Mg 0.75000 0.62131 0.71759 1.00000
  Mg2 Mg 0.25000 0.37869 0.28241 1.00000
  Sn1 Sn 0.75000 0.62496 0.22356 1.00000
  Sn2 Sn 0.25000 0.37504 0.77644 1.00000
  H1 H 0.75000 0.83959 0.53650 1.00000
  H2 H 0.25000 0.16041 0.46350 1.00000
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