Navigation

HEAS Data Platform · Materials Science Database

Nd4Ho15Mg

Alexandria ALEX

Alex-ID: agm006041296 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd4Ho15Mg
Alex-ID
agm006041296
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
629.53
ų
Cell a
5.0150
Å
Cell b
5.0150
Å
Cell c
25.0309
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ho15Mg
Nd
4.00 · 20.0%
Ho
15.00 · 75.0%
Mg
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
0.0251
eV/atom
Corrected total energy
-88.8594
eV
Raw total energy
-88.8594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.8896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

Nd2Ho7 Ho NdMg

Computed at

2023-08-15 11:09:36.190884

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: agm006041296).

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 agm006041296
data_agm006041296
_cell_length_a     5.01498
_cell_length_b     5.01498
_cell_length_c     25.03090
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       629.52868
_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 0.00000 0.00000 0.19729 1.00000
  Nd2 Nd 0.00000 0.00000 0.39881 1.00000
  Nd3 Nd 0.00000 0.00000 0.60119 1.00000
  Nd4 Nd 0.00000 0.00000 0.80271 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.19522 1.00000
  Ho3 Ho 0.50000 0.50000 0.39855 1.00000
  Ho4 Ho 0.50000 0.50000 0.60145 1.00000
  Ho5 Ho 0.50000 0.50000 0.80478 1.00000
  Ho6 Ho 0.50000 0.00000 0.09669 1.00000
  Ho7 Ho 0.50000 0.00000 0.29779 1.00000
  Ho8 Ho 0.50000 0.00000 0.50000 1.00000
  Ho9 Ho 0.50000 0.00000 0.70221 1.00000
  Ho10 Ho 0.50000 0.00000 0.90331 1.00000
  Ho11 Ho 0.00000 0.50000 0.09669 1.00000
  Ho12 Ho 0.00000 0.50000 0.29779 1.00000
  Ho13 Ho 0.00000 0.50000 0.50000 1.00000
  Ho14 Ho 0.00000 0.50000 0.70221 1.00000
  Ho15 Ho 0.00000 0.50000 0.90331 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Get direct link