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Ba2Mg3Ag4

Alexandria ALEX

Alex-ID: agm005661503 · Space group: Cmce (#64)

Basic Information

Formula
Ba2Mg3Ag4
Alex-ID
agm005661503
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
484.16
ų
Cell a
6.4810
Å
Cell b
8.5639
Å
Cell c
9.3057
Å
α angle
90.00
°
β angle
110.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Mg3Ag4
Ba
4.00 · 22.2%
Mg
6.00 · 33.3%
Ag
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.1786
eV/atom
Corrected total energy
-43.2838
eV
Raw total energy
-43.2838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
9.0094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Ba(Mg2Ag)2 MgAg BaAg

Computed at

2023-06-27 10:02:32.879464

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: agm005661503).

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 agm005661503
data_agm005661503
_cell_length_a     6.48100
_cell_length_b     8.56389
_cell_length_c     9.30569
_cell_angle_alpha  90.00000
_cell_angle_beta   110.37896
_cell_angle_gamma  90.00000
_cell_volume       484.16244
_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 0.11173 0.58912 0.22346 1.00000
  Ba2 Ba 0.88827 0.41088 0.77654 1.00000
  Ba3 Ba 0.38827 0.08912 0.77654 1.00000
  Ba4 Ba 0.61173 0.91088 0.22346 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.53131 0.75000 0.56262 1.00000
  Mg4 Mg 0.96869 0.25000 0.43738 1.00000
  Mg5 Mg 0.46869 0.25000 0.43738 1.00000
  Mg6 Mg 0.03131 0.75000 0.56262 1.00000
  Ag1 Ag 0.69499 0.75000 0.88998 1.00000
  Ag2 Ag 0.80501 0.25000 0.11002 1.00000
  Ag3 Ag 0.30501 0.25000 0.11002 1.00000
  Ag4 Ag 0.19499 0.75000 0.88998 1.00000
  Ag5 Ag 0.18791 0.97521 0.37582 1.00000
  Ag6 Ag 0.81209 0.02479 0.62418 1.00000
  Ag7 Ag 0.31209 0.47521 0.62418 1.00000
  Ag8 Ag 0.68791 0.52479 0.37582 1.00000
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