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Nd5DyHo2Th

Alexandria ALEX

Alex-ID: agm005166121 · Space group: Cmcm (#63)

Basic Information

Formula
Nd5DyHo2Th
Alex-ID
agm005166121
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
623.80
ų
Cell a
5.4191
Å
Cell b
11.1887
Å
Cell c
10.6038
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5DyHo2Th
Nd
10.00 · 55.6%
Dy
2.00 · 11.1%
Ho
4.00 · 22.2%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1512
eV/atom
Formation energy
0.1457
eV/atom
Corrected total energy
-87.4671
eV
Raw total energy
-87.4671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
25.7193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

NdDyHo Nd HoTh

Computed at

2023-01-16 15:03:02.058069

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: agm005166121).

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 agm005166121
data_agm005166121
_cell_length_a     5.41914
_cell_length_b     11.18867
_cell_length_c     10.60382
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.01470
_cell_volume       623.80274
_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 0.37463 0.74926 0.00823 1.00000
  Nd2 Nd 0.72191 0.44383 0.81525 1.00000
  Nd3 Nd 0.50001 0.00003 0.75812 1.00000
  Nd4 Nd 0.27824 0.55649 0.70149 1.00000
  Nd5 Nd 0.00235 0.00471 0.50813 1.00000
  Nd6 Nd 0.62537 0.25074 0.50823 1.00000
  Nd7 Nd 0.27809 0.55617 0.31525 1.00000
  Nd8 Nd 0.49999 0.99997 0.25812 1.00000
  Nd9 Nd 0.72176 0.44351 0.20149 1.00000
  Nd10 Nd 0.99765 0.99529 0.00813 1.00000
  Dy1 Dy 0.60160 0.20320 0.00811 1.00000
  Dy2 Dy 0.39840 0.79680 0.50811 1.00000
  Ho1 Ho 0.88702 0.77404 0.75402 1.00000
  Ho2 Ho 0.11312 0.22623 0.76229 1.00000
  Ho3 Ho 0.11298 0.22596 0.25402 1.00000
  Ho4 Ho 0.88688 0.77377 0.26229 1.00000
  Th1 Th 0.78659 0.57319 0.50834 1.00000
  Th2 Th 0.21341 0.42681 0.00834 1.00000
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