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Ba2Mg3

Alexandria ALEX

Alex-ID: agm003205010 · Space group: Fdd2 (#43)

Basic Information

Formula
Ba2Mg3
Alex-ID
agm003205010
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
392.26
ų
Cell a
6.7644
Å
Cell b
6.7644
Å
Cell c
10.3574
Å
α angle
99.80
°
β angle
99.80
°
γ angle
118.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Mg3
Ba
4.00 · 40.0%
Mg
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-0.0274
eV/atom
Corrected total energy
-17.5328
eV
Raw total energy
-17.5328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
10.5151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_528_spg43

Decomposition

BaMg2 Ba

Computed at

2021-12-03 20:29:26.487473

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: agm003205010).

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 agm003205010
data_agm003205010
_cell_length_a     6.76437
_cell_length_b     6.76437
_cell_length_c     10.35741
_cell_angle_alpha  99.79866
_cell_angle_beta   99.79866
_cell_angle_gamma  118.60908
_cell_volume       392.25577
_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 0.81692 0.48221 0.09407 1.00000
  Ba2 Ba 0.38814 0.72285 0.90593 1.00000
  Ba3 Ba 0.97285 0.13814 0.40593 1.00000
  Ba4 Ba 0.73221 0.56692 0.59407 1.00000
  Mg1 Mg 0.39142 0.55909 0.24953 1.00000
  Mg2 Mg 0.30957 0.14190 0.75047 1.00000
  Mg3 Mg 0.39190 0.05957 0.25047 1.00000
  Mg4 Mg 0.80909 0.14142 0.74953 1.00000
  Mg5 Mg 0.09395 0.09395 1.00000 1.00000
  Mg6 Mg 0.34395 0.84395 0.50000 1.00000
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