Navigation

HEAS Data Platform · Materials Science Database

MgNi2B3

Alexandria ALEX

Alex-ID: agm005828652 · Space group: Cmcm (#63)

Basic Information

Formula
MgNi2B3
Alex-ID
agm005828652
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
112.01
ų
Cell a
4.8554
Å
Cell b
4.8554
Å
Cell c
4.8860
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNi2B3
Mg
2.00 · 16.7%
Ni
4.00 · 33.3%
B
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1485
eV/atom
Formation energy
-0.1494
eV/atom
Corrected total energy
-68.1824
eV
Raw total energy
-68.1824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_38_spg63

Decomposition

MgB4 MgB7 MgNi3B2

Computed at

2023-08-07 05:13:28.369738

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: agm005828652).

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 agm005828652
data_agm005828652
_cell_length_a     4.85545
_cell_length_b     4.85545
_cell_length_c     4.88599
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.49898
_cell_volume       112.00677
_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 0.32528 0.32528 0.25000 1.00000
  Mg2 Mg 0.67472 0.67472 0.75000 1.00000
  Ni1 Ni 0.21513 0.78487 0.00000 1.00000
  Ni2 Ni 0.78487 0.21513 0.50000 1.00000
  Ni3 Ni 0.78487 0.21513 0.00000 1.00000
  Ni4 Ni 0.21513 0.78487 0.50000 1.00000
  B1 B 0.93208 0.93208 0.25000 1.00000
  B2 B 0.06792 0.06792 0.75000 1.00000
  B3 B 0.57883 0.82532 0.25000 1.00000
  B4 B 0.42117 0.17468 0.75000 1.00000
  B5 B 0.82532 0.57883 0.25000 1.00000
  B6 B 0.17468 0.42117 0.75000 1.00000
Get direct link