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BaYMg6

Alexandria ALEX

Alex-ID: agm005289370 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BaYMg6
Alex-ID
agm005289370
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
233.10
ų
Cell a
6.9855
Å
Cell b
6.9855
Å
Cell c
4.7769
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaYMg6
Ba
1.00 · 12.5%
Y
1.00 · 12.5%
Mg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-17.8153
eV
Raw total energy
-17.8153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

YMg3 Ba2Mg17 BaMg2

Computed at

2023-05-07 07:37:01.867866

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: agm005289370).

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 agm005289370
data_agm005289370
_cell_length_a     6.98549
_cell_length_b     6.98549
_cell_length_c     4.77692
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.98612
_cell_volume       233.09940
_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 0.62544 0.37456 0.50000 1.00000
  Y1 Y 0.12481 0.87519 0.50000 1.00000
  Mg1 Mg 0.12554 0.37555 0.50000 1.00000
  Mg2 Mg 0.62445 0.87446 0.50000 1.00000
  Mg3 Mg 0.35394 0.10431 0.00000 1.00000
  Mg4 Mg 0.89569 0.64606 0.00000 1.00000
  Mg5 Mg 0.35424 0.64576 0.00000 1.00000
  Mg6 Mg 0.89588 0.10412 0.00000 1.00000
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