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Pr2Nd3Ho8

Alexandria ALEX

Alex-ID: agm005609267 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd3Ho8
Alex-ID
agm005609267
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
448.38
ų
Cell a
6.9974
Å
Cell b
9.5450
Å
Cell c
9.5448
Å
α angle
57.70
°
β angle
60.93
°
γ angle
60.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd3Ho8
Pr
2.00 · 15.4%
Nd
3.00 · 23.1%
Ho
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2382
eV/atom
Formation energy
0.2344
eV/atom
Corrected total energy
-57.4655
eV
Raw total energy
-57.4655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_195_spg12

Decomposition

PrNd3Ho4 Pr(NdHo3)2 Pr

Computed at

2023-06-16 05:14:50.643495

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: agm005609267).

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 agm005609267
data_agm005609267
_cell_length_a     6.99736
_cell_length_b     9.54502
_cell_length_c     9.54481
_cell_angle_alpha  57.70333
_cell_angle_beta   60.93441
_cell_angle_gamma  60.93462
_cell_volume       448.38371
_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 0.47706 0.22164 0.22166 1.00000
  Pr2 Pr 0.52294 0.77836 0.77834 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 1.00000 0.17736 0.82263 1.00000
  Nd3 Nd 0.00000 0.82264 0.17737 1.00000
  Ho1 Ho 0.07595 0.57936 0.57937 1.00000
  Ho2 Ho 0.92405 0.42064 0.42063 1.00000
  Ho3 Ho 0.00976 0.19269 0.19268 1.00000
  Ho4 Ho 0.99024 0.80731 0.80732 1.00000
  Ho5 Ho 0.56689 0.56204 0.19990 1.00000
  Ho6 Ho 0.56690 0.19990 0.56205 1.00000
  Ho7 Ho 0.43310 0.80010 0.43795 1.00000
  Ho8 Ho 0.43311 0.43796 0.80010 1.00000
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