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BaMg3

Alexandria ALEX

Alex-ID: agm005498359 · Space group: I4/mmm (#139)

Basic Information

Formula
BaMg3
Alex-ID
agm005498359
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
251.84
ų
Cell a
8.7374
Å
Cell b
8.7374
Å
Cell c
8.7374
Å
α angle
141.93
°
β angle
141.93
°
γ angle
54.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMg3
Ba
2.00 · 25.0%
Mg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
0.0592
eV/atom
Corrected total energy
-12.9391
eV
Raw total energy
-12.9391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.9972
Total magnetisation
0.0058
μB

Additional Information

Prototype ID

AB3_48_spg74

Decomposition

Ba2Mg17 BaMg2

Computed at

2023-03-19 01:32:39.253525

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: agm005498359).

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 agm005498359
data_agm005498359
_cell_length_a     8.73739
_cell_length_b     8.73739
_cell_length_c     8.73739
_cell_angle_alpha  141.92839
_cell_angle_beta   141.92839
_cell_angle_gamma  54.93669
_cell_volume       251.83583
_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 0.36566 0.36566 0.00000 1.00000
  Ba2 Ba 0.63434 0.63434 0.00000 1.00000
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Mg2 Mg 0.12485 0.12485 0.00000 1.00000
  Mg3 Mg 0.87515 0.87515 0.00000 1.00000
  Mg4 Mg 0.75000 0.25000 0.50000 1.00000
  Mg5 Mg 0.25000 0.75000 0.50000 1.00000
  Mg6 Mg 0.00000 0.50000 0.50000 1.00000
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