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Nd6Mg5Sc

Alexandria ALEX

Alex-ID: agm006110179 · Space group: Cmmm (#65)

Basic Information

Formula
Nd6Mg5Sc
Alex-ID
agm006110179
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
353.93
ų
Cell a
5.5054
Å
Cell b
7.7662
Å
Cell c
8.7219
Å
α angle
90.00
°
β angle
108.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Mg5Sc
Sc
1.00 · 8.3%
Mg
5.00 · 41.7%
Nd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.0668
eV/atom
Corrected total energy
-43.7402
eV
Raw total energy
-43.7402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Nd NdMg Sc

Computed at

2023-08-31 16:16:30.707386

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: agm006110179).

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 agm006110179
data_agm006110179
_cell_length_a     5.50540
_cell_length_b     7.76615
_cell_length_c     8.72190
_cell_angle_alpha  90.00080
_cell_angle_beta   108.35717
_cell_angle_gamma  90.00008
_cell_volume       353.93480
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.66631 0.49999 0.33563 1.00000
  Mg2 Mg 0.33793 0.99998 0.67240 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.66207 0.00002 0.32760 1.00000
  Mg5 Mg 0.33369 0.50001 0.66437 1.00000
  Nd1 Nd 0.83465 0.75122 0.66663 1.00000
  Nd2 Nd 0.83466 0.24875 0.66663 1.00000
  Nd3 Nd 0.50000 0.25260 0.99999 1.00000
  Nd4 Nd 0.50000 0.74740 0.00001 1.00000
  Nd5 Nd 0.16534 0.75125 0.33337 1.00000
  Nd6 Nd 0.16535 0.24878 0.33337 1.00000
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