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Nd4Ho5Th2

Alexandria ALEX

Alex-ID: agm005648523 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Ho5Th2
Alex-ID
agm005648523
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.49
ų
Cell a
3.5954
Å
Cell b
9.4971
Å
Cell c
15.2491
Å
α angle
79.64
°
β angle
135.05
°
γ angle
100.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ho5Th2
Nd
4.00 · 36.4%
Ho
5.00 · 45.5%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
0.0304
eV/atom
Corrected total energy
-56.4927
eV
Raw total energy
-56.4927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_523_spg12

Decomposition

Ho2Th Nd NdHo2

Computed at

2023-06-22 07:22:41.596527

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: agm005648523).

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 agm005648523
data_agm005648523
_cell_length_a     3.59543
_cell_length_b     9.49713
_cell_length_c     15.24907
_cell_angle_alpha  79.63963
_cell_angle_beta   135.05182
_cell_angle_gamma  100.81303
_cell_volume       360.49330
_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 0.22258 0.17743 0.54459 1.00000
  Nd2 Nd 0.38716 0.72203 0.17554 1.00000
  Nd3 Nd 0.77742 0.82257 0.45541 1.00000
  Nd4 Nd 0.61284 0.27797 0.82446 1.00000
  Ho1 Ho 0.68738 0.54798 0.63792 1.00000
  Ho2 Ho 0.31262 0.45202 0.36208 1.00000
  Ho3 Ho 0.14900 0.90494 0.73241 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.85100 0.09506 0.26759 1.00000
  Th1 Th 0.03410 0.63388 0.90587 1.00000
  Th2 Th 0.96590 0.36612 0.09413 1.00000
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