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Nd6Mg5Bi

Alexandria ALEX

Alex-ID: agm006113944 · Space group: Immm (#71)

Basic Information

Formula
Nd6Mg5Bi
Alex-ID
agm006113944
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
355.57
ų
Cell a
5.5331
Å
Cell b
9.5816
Å
Cell c
9.5816
Å
α angle
120.56
°
β angle
106.78
°
γ angle
106.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Mg5Bi
Mg
5.00 · 41.7%
Nd
6.00 · 50.0%
Bi
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-0.2221
eV/atom
Corrected total energy
-43.1529
eV
Raw total energy
-43.1529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0536
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

NdMg Nd5Bi3 NdMg3

Computed at

2023-09-17 12:38:03.038963

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: agm006113944).

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 agm006113944
data_agm006113944
_cell_length_a     5.53315
_cell_length_b     9.58159
_cell_length_c     9.58158
_cell_angle_alpha  120.55775
_cell_angle_beta   106.78414
_cell_angle_gamma  106.78414
_cell_volume       355.57233
_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 0.17249 0.82751 1.00000
  Mg2 Mg 0.00000 0.33439 0.66561 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 1.00000 0.66561 0.33439 1.00000
  Mg5 Mg 0.50000 0.82751 0.17249 1.00000
  Nd1 Nd 0.25064 0.08278 0.41856 1.00000
  Nd2 Nd 0.74936 0.58144 0.91722 1.00000
  Nd3 Nd 0.74992 0.24998 0.24998 1.00000
  Nd4 Nd 0.25008 0.75002 0.75002 1.00000
  Nd5 Nd 0.25064 0.41856 0.08278 1.00000
  Nd6 Nd 0.74936 0.91722 0.58144 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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