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Ba5(MgH6)2

Alexandria ALEX

Alex-ID: agm003370176 · Space group: C2/m (#12)

Basic Information

Formula
Ba5(MgH6)2
Alex-ID
agm003370176
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.85
ų
Cell a
6.3172
Å
Cell b
7.5122
Å
Cell c
8.6067
Å
α angle
104.16
°
β angle
90.00
°
γ angle
114.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5(MgH6)2
Ba
5.00 · 26.3%
Mg
2.00 · 10.5%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-0.4407
eV/atom
Corrected total energy
-60.0525
eV
Raw total energy
-60.0525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
4.6066
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Ba2MgH6 Ba2Mg17 BaH2

Computed at

2022-02-06 21:22:23.913139

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: agm003370176).

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 agm003370176
data_agm003370176
_cell_length_a     6.31718
_cell_length_b     7.51216
_cell_length_c     8.60666
_cell_angle_alpha  104.15949
_cell_angle_beta   90.00000
_cell_angle_gamma  114.86387
_cell_volume       356.85433
_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 0.32840 0.65681 0.64720 1.00000
  Ba2 Ba 0.30014 0.60029 0.15721 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Ba4 Ba 0.69986 0.39971 0.84279 1.00000
  Ba5 Ba 0.67160 0.34319 0.35280 1.00000
  Mg1 Mg 0.75847 0.00000 0.00000 1.00000
  Mg2 Mg 0.24153 0.00000 0.00000 1.00000
  H1 H 0.99906 0.99811 0.15811 1.00000
  H2 H 0.12777 0.70586 0.92644 1.00000
  H3 H 0.57808 0.70586 0.92644 1.00000
  H4 H 0.07476 0.66819 0.40623 1.00000
  H5 H 0.59343 0.66819 0.40623 1.00000
  H6 H 0.50843 0.01685 0.85154 1.00000
  H7 H 0.49157 0.98315 0.14846 1.00000
  H8 H 0.92524 0.33181 0.59377 1.00000
  H9 H 0.40657 0.33181 0.59377 1.00000
  H10 H 0.87223 0.29414 0.07356 1.00000
  H11 H 0.42192 0.29414 0.07356 1.00000
  H12 H 0.00094 0.00189 0.84189 1.00000
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