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BaMgAgH4

Alexandria ALEX

Alex-ID: agm095151122 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
BaMgAgH4
Alex-ID
agm095151122
Elements
4
Sites
28
Space group
P1 (#1)
Crystal system
triclinic
Volume
398.51
ų
Cell a
5.3577
Å
Cell b
5.6445
Å
Cell c
13.3327
Å
α angle
81.62
°
β angle
92.55
°
γ angle
90.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMgAgH4
Ba
4.00 · 14.3%
Mg
4.00 · 14.3%
Ag
4.00 · 14.3%
H
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1259
eV/atom
Formation energy
-0.2897
eV/atom
Corrected total energy
-85.4221
eV
Raw total energy
-85.4221
eV

Electronic Structure

Indirect band gap
1.1375
eV
Direct band gap
1.1773
eV
DOS at Fermi level
-0.0069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_1855_spg1

Decomposition

Ba2MgH6 Ba6Mg7H26 Ag

Computed at

2025-05-26 23:11:48

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: agm095151122).

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 agm095151122
data_agm095151122
_cell_length_a     5.35775
_cell_length_b     5.64453
_cell_length_c     13.33274
_cell_angle_alpha  81.62437
_cell_angle_beta   92.54549
_cell_angle_gamma  90.23159
_cell_volume       398.51274
_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 0.00664 0.63275 0.63409 1.00000
  Ba2 Ba 0.98625 0.21737 0.40564 1.00000
  Ba3 Ba 0.50671 0.63263 0.13410 1.00000
  Ba4 Ba 0.48606 0.21723 0.90566 1.00000
  Mg1 Mg 0.98936 0.66419 0.92952 1.00000
  Mg2 Mg 0.01326 0.19263 0.10817 1.00000
  Mg3 Mg 0.48976 0.66439 0.42956 1.00000
  Mg4 Mg 0.51364 0.19285 0.60821 1.00000
  Ag1 Ag 0.96478 0.06736 0.76426 1.00000
  Ag2 Ag 0.04583 0.76193 0.28866 1.00000
  Ag3 Ag 0.46502 0.06728 0.26423 1.00000
  Ag4 Ag 0.54551 0.76196 0.78859 1.00000
  H1 H 0.88438 0.10953 0.61950 1.00000
  H2 H 0.38385 0.10881 0.11944 1.00000
  H3 H 0.01014 0.49686 0.21032 1.00000
  H4 H 0.51016 0.49680 0.71028 1.00000
  H5 H 0.81211 0.01578 0.22363 1.00000
  H6 H 0.31200 0.01590 0.72357 1.00000
  H7 H 0.00110 0.34031 0.83023 1.00000
  H8 H 0.50161 0.34033 0.33006 1.00000
  H9 H 0.19844 0.43457 0.01890 1.00000
  H10 H 0.93265 0.91787 0.02764 1.00000
  H11 H 0.69875 0.43467 0.51882 1.00000
  H12 H 0.43440 0.91801 0.52765 1.00000
  H13 H 0.27156 0.41121 0.52527 1.00000
  H14 H 0.88278 0.73794 0.41445 1.00000
  H15 H 0.77126 0.41108 0.02524 1.00000
  H16 H 0.38196 0.73778 0.91429 1.00000
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