Navigation

HEAS Data Platform · Materials Science Database

NdHoMgSc

Alexandria ALEX

Alex-ID: agm005208922 · Space group: P4mm (#99)

Basic Information

Formula
NdHoMgSc
Alex-ID
agm005208922
Elements
4
Sites
4
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
114.68
ų
Cell a
3.6069
Å
Cell b
3.6041
Å
Cell c
8.8218
Å
α angle
90.00
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHoMgSc
Nd
1.00 · 25.0%
Ho
1.00 · 25.0%
Mg
1.00 · 25.0%
Sc
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.0018
eV/atom
Corrected total energy
-17.2841
eV
Raw total energy
-17.2841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.8719
Total magnetisation
0.0158
μB

Additional Information

Prototype ID

ABCD_1540_spg25

Decomposition

NdMg Sc Ho

Computed at

2022-07-10 14:46:15.583538

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: agm005208922).

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 agm005208922
data_agm005208922
_cell_length_a     3.60694
_cell_length_b     3.60406
_cell_length_c     8.82178
_cell_angle_alpha  89.99725
_cell_angle_beta   90.02308
_cell_angle_gamma  90.00041
_cell_volume       114.67989
_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 0.10741 0.42969 0.58932 1.00000
  Ho1 Ho 0.10743 0.42973 0.09203 1.00000
  Mg1 Mg 0.60840 0.92928 0.33250 1.00000
  Sc1 Sc 0.60715 0.92986 0.84691 1.00000
Get direct link