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Nd4HoMg

Alexandria ALEX

Alex-ID: agm005755739 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd4HoMg
Alex-ID
agm005755739
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
196.07
ų
Cell a
3.6794
Å
Cell b
3.6794
Å
Cell c
14.4828
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4HoMg
Nd
4.00 · 66.7%
Ho
1.00 · 16.7%
Mg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.0177
eV/atom
Corrected total energy
-25.3689
eV
Raw total energy
-25.3689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1120
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC4_506_spg123

Decomposition

NdHo2 Nd NdMg

Computed at

2023-07-29 08:37:32.465168

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: agm005755739).

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 agm005755739
data_agm005755739
_cell_length_a     3.67944
_cell_length_b     3.67944
_cell_length_c     14.48280
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.07262
_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 0.50000 0.50000 0.17270 1.00000
  Nd2 Nd 0.00000 0.00000 0.65167 1.00000
  Nd3 Nd 0.00000 0.00000 0.34833 1.00000
  Nd4 Nd 0.50000 0.50000 0.82730 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
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