Navigation

HEAS Data Platform · Materials Science Database

Pr2Nd3Ho7

Alexandria ALEX

Alex-ID: agm005609155 · Space group: P2/m (#10)

Basic Information

Formula
Pr2Nd3Ho7
Alex-ID
agm005609155
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
397.77
ų
Cell a
3.5498
Å
Cell b
6.3879
Å
Cell c
18.1011
Å
α angle
75.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd3Ho7
Pr
2.00 · 16.7%
Nd
3.00 · 25.0%
Ho
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0930
eV/atom
Formation energy
0.0894
eV/atom
Corrected total energy
-54.8624
eV
Raw total energy
-54.8624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
17.6440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

PrNd3Ho4 Pr(NdHo3)2 Pr

Computed at

2023-06-13 14:53:15.395012

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: agm005609155).

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 agm005609155
data_agm005609155
_cell_length_a     3.54980
_cell_length_b     6.38787
_cell_length_c     18.10113
_cell_angle_alpha  75.71736
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       397.76828
_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 0.50000 0.62060 0.32614 1.00000
  Pr2 Pr 0.50000 0.37940 0.67386 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.11490 0.34074 1.00000
  Nd3 Nd 0.00000 0.88510 0.65926 1.00000
  Ho1 Ho 0.50000 0.24573 0.49952 1.00000
  Ho2 Ho 0.50000 0.75427 0.50048 1.00000
  Ho3 Ho 0.00000 0.56465 0.16285 1.00000
  Ho4 Ho 0.00000 0.00000 0.00000 1.00000
  Ho5 Ho 0.00000 0.43535 0.83715 1.00000
  Ho6 Ho 0.50000 0.93826 0.83579 1.00000
  Ho7 Ho 0.50000 0.06174 0.16421 1.00000
Get direct link