Navigation

HEAS Data Platform · Materials Science Database

Nd4Ho2TmSc

Alexandria ALEX

Alex-ID: agm004862980 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd4Ho2TmSc
Alex-ID
agm004862980
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
255.85
ų
Cell a
5.1051
Å
Cell b
5.0939
Å
Cell c
11.0791
Å
α angle
62.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ho2TmSc
Nd
4.00 · 50.0%
Ho
2.00 · 25.0%
Tm
1.00 · 12.5%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
0.0317
eV/atom
Corrected total energy
-38.7960
eV
Raw total energy
-38.7960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
10.4305
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

NdHo2 HoTm5 Nd Sc

Computed at

2022-07-20 04:40:00.216064

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: agm004862980).

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 agm004862980
data_agm004862980
_cell_length_a     5.10506
_cell_length_b     5.09387
_cell_length_c     11.07910
_cell_angle_alpha  62.62841
_cell_angle_beta   89.99961
_cell_angle_gamma  89.99966
_cell_volume       255.85110
_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 0.75467 0.74561 1.00000
  Nd2 Nd 1.00000 0.24533 0.25439 1.00000
  Nd3 Nd 0.50000 0.74597 0.25403 1.00000
  Nd4 Nd 0.50000 0.25404 0.74596 1.00000
  Ho1 Ho 0.00000 0.00000 1.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 1.00000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
Get direct link