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Pr4NdHo10

Alexandria ALEX

Alex-ID: agm006004166 · Space group: I4/m (#87)

Basic Information

Formula
Pr4NdHo10
Alex-ID
agm006004166
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
581.64
ų
Cell a
7.7512
Å
Cell b
9.4899
Å
Cell c
9.4899
Å
α angle
80.40
°
β angle
65.90
°
γ angle
65.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4NdHo10
Pr
4.00 · 26.7%
Nd
1.00 · 6.7%
Ho
10.00 · 66.7%

Energy & Stability

Energy above hull
0.7764
eV/atom
Formation energy
0.7734
eV/atom
Corrected total energy
-58.0918
eV
Raw total energy
-58.0918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.1275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Pr2Ho7 Pr2NdHo6 Pr

Computed at

2023-08-08 13:18:35.270877

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: agm006004166).

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 agm006004166
data_agm006004166
_cell_length_a     7.75119
_cell_length_b     9.48992
_cell_length_c     9.48992
_cell_angle_alpha  80.39918
_cell_angle_beta   65.89622
_cell_angle_gamma  65.89622
_cell_volume       581.63607
_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
  Pr1 Pr 0.39933 0.80163 0.39972 1.00000
  Pr2 Pr 0.79904 0.60028 0.80163 1.00000
  Pr3 Pr 0.20096 0.39972 0.19837 1.00000
  Pr4 Pr 0.60067 0.19837 0.60028 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25000 0.50000 0.50000 1.00000
  Ho2 Ho 0.65159 0.29884 0.89940 1.00000
  Ho3 Ho 0.04957 0.10060 0.29884 1.00000
  Ho4 Ho 0.44900 0.89940 0.70116 1.00000
  Ho5 Ho 0.84983 0.70116 0.10060 1.00000
  Ho6 Ho 0.34841 0.70116 0.10060 1.00000
  Ho7 Ho 0.75000 0.50000 0.50000 1.00000
  Ho8 Ho 0.15017 0.29884 0.89940 1.00000
  Ho9 Ho 0.55100 0.10060 0.29884 1.00000
  Ho10 Ho 0.95043 0.89940 0.70116 1.00000
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