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Nd4Ho4Th

Alexandria ALEX

Alex-ID: agm003597101 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd4Ho4Th
Alex-ID
agm003597101
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
297.31
ų
Cell a
5.0753
Å
Cell b
8.0635
Å
Cell c
8.0635
Å
α angle
84.32
°
β angle
71.66
°
γ angle
71.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ho4Th
Nd
4.00 · 44.4%
Ho
4.00 · 44.4%
Th
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
0.0306
eV/atom
Corrected total energy
-44.5506
eV
Raw total energy
-44.5506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
13.0547
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

Ho2Th Nd NdHo2

Computed at

2022-04-05 00:23:21.725106

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: agm003597101).

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 agm003597101
data_agm003597101
_cell_length_a     5.07531
_cell_length_b     8.06350
_cell_length_c     8.06350
_cell_angle_alpha  84.31601
_cell_angle_beta   71.65676
_cell_angle_gamma  71.65676
_cell_volume       297.31385
_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 0.67154 0.32842 0.32851 1.00000
  Nd2 Nd 0.32846 0.67158 0.67149 1.00000
  Nd3 Nd 0.00005 0.67149 0.32842 1.00000
  Nd4 Nd 0.99995 0.32851 0.67158 1.00000
  Ho1 Ho 0.66323 0.67350 0.00004 1.00000
  Ho2 Ho 0.33677 0.32650 0.99996 1.00000
  Ho3 Ho 0.66327 0.99996 0.67350 1.00000
  Ho4 Ho 0.33673 0.00004 0.32650 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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