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Nd3HoMg3

Alexandria ALEX

Alex-ID: agm003545707 · Space group: C2/m (#12)

Basic Information

Formula
Nd3HoMg3
Alex-ID
agm003545707
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
429.73
ų
Cell a
6.5465
Å
Cell b
6.5465
Å
Cell c
10.7543
Å
α angle
90.72
°
β angle
90.72
°
γ angle
111.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3HoMg3
Nd
6.00 · 42.9%
Ho
2.00 · 14.3%
Mg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
0.0781
eV/atom
Corrected total energy
-46.2650
eV
Raw total energy
-46.2650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
18.1809
Total magnetisation
1.5874
μB

Additional Information

Prototype ID

AB3C3_343_spg12

Decomposition

Ho NdMg

Computed at

2022-04-03 03:06:29.128443

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: agm003545707).

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 agm003545707
data_agm003545707
_cell_length_a     6.54650
_cell_length_b     6.54650
_cell_length_c     10.75433
_cell_angle_alpha  90.72456
_cell_angle_beta   90.72456
_cell_angle_gamma  111.15258
_cell_volume       429.73355
_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
  Nd1 Nd 0.52745 0.52745 0.32700 1.00000
  Nd2 Nd 0.17448 0.82552 0.50000 1.00000
  Nd3 Nd 0.82552 0.17448 0.50000 1.00000
  Nd4 Nd 0.22428 0.77572 0.00000 1.00000
  Nd5 Nd 0.77572 0.22428 0.00000 1.00000
  Nd6 Nd 0.47255 0.47255 0.67300 1.00000
  Ho1 Ho 0.71425 0.71425 0.99174 1.00000
  Ho2 Ho 0.28575 0.28575 0.00826 1.00000
  Mg1 Mg 0.99993 0.99993 0.23939 1.00000
  Mg2 Mg 0.98524 0.50026 0.75145 1.00000
  Mg3 Mg 0.50026 0.98524 0.75145 1.00000
  Mg4 Mg 0.01476 0.49974 0.24855 1.00000
  Mg5 Mg 0.49974 0.01476 0.24855 1.00000
  Mg6 Mg 0.00007 0.00007 0.76061 1.00000
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