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Pr3Nd3Ho2

Alexandria ALEX

Alex-ID: agm011472072 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Nd3Ho2
Alex-ID
agm011472072
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.55
ų
Cell a
12.4016
Å
Cell b
12.4016
Å
Cell c
6.3600
Å
α angle
75.01
°
β angle
75.01
°
γ angle
17.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd3Ho2
Pr
3.00 · 37.5%
Nd
3.00 · 37.5%
Ho
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
0.0178
eV/atom
Corrected total energy
-37.6834
eV
Raw total energy
-37.6834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
9.9746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_125_spg71

Decomposition

PrNd2 PrNd3Ho4 Pr

Computed at

2024-04-23 18:47:15.394010

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: agm011472072).

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 agm011472072
data_agm011472072
_cell_length_a     12.40157
_cell_length_b     12.40157
_cell_length_c     6.36004
_cell_angle_alpha  75.01172
_cell_angle_beta   75.01172
_cell_angle_gamma  17.03243
_cell_volume       276.54769
_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 0.62708 0.62708 0.70950 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.37292 0.37292 0.29050 1.00000
  Nd1 Nd 0.12723 0.12723 0.20895 1.00000
  Nd2 Nd 0.87277 0.87277 0.79105 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25017 0.25017 0.75013 1.00000
  Ho2 Ho 0.74983 0.74983 0.24987 1.00000
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