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HEAS Data Platform · Materials Science Database

Mg2Ni6B

Alexandria ALEX

Alex-ID: agm097901236 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Mg2Ni6B
Alex-ID
agm097901236
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
105.11
ų
Cell a
3.8685
Å
Cell b
3.8685
Å
Cell c
7.0235
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ni6B
Mg
2.00 · 22.2%
Ni
6.00 · 66.7%
B
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.2215
eV/atom
Corrected total energy
-46.5631
eV
Raw total energy
-46.5631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Mg2Ni6B

Computed at

2025-04-06 17:22:19

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: agm097901236).

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 agm097901236
data_agm097901236
_cell_length_a     3.86855
_cell_length_b     3.86855
_cell_length_c     7.02354
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       105.11196
_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
  Mg1 Mg 0.50000 0.50000 0.75265 1.00000
  Mg2 Mg 0.50000 0.50000 0.24735 1.00000
  Ni1 Ni 0.00000 0.00000 0.77565 1.00000
  Ni2 Ni 0.00000 0.00000 0.22435 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  Ni4 Ni 0.00000 0.50000 0.00000 1.00000
  Ni5 Ni 0.50000 0.00000 0.50000 1.00000
  Ni6 Ni 0.50000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
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