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PrNd2Ho5Th

Alexandria ALEX

Alex-ID: agm005165802 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PrNd2Ho5Th
Alex-ID
agm005165802
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
599.22
ų
Cell a
5.6534
Å
Cell b
10.4412
Å
Cell c
10.5452
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd2Ho5Th
Pr
2.00 · 11.1%
Nd
4.00 · 22.2%
Ho
10.00 · 55.6%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1729
eV/atom
Formation energy
0.1659
eV/atom
Corrected total energy
-86.3019
eV
Raw total energy
-86.3019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
28.3600
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

PrNd3Ho4 Ho2Th Pr(NdHo3)2 Pr

Computed at

2023-01-19 13:54:33.985904

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: agm005165802).

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 agm005165802
data_agm005165802
_cell_length_a     5.65338
_cell_length_b     10.44117
_cell_length_c     10.54520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.70744
_cell_volume       599.21609
_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 0.58641 0.17283 0.95047 1.00000
  Pr2 Pr 0.41359 0.82717 0.45047 1.00000
  Nd1 Nd 0.88592 0.77184 0.81986 1.00000
  Nd2 Nd 0.11615 0.23231 0.72902 1.00000
  Nd3 Nd 0.11408 0.22816 0.31986 1.00000
  Nd4 Nd 0.88385 0.76769 0.22902 1.00000
  Ho1 Ho 0.38794 0.77588 0.02361 1.00000
  Ho2 Ho 0.72299 0.44598 0.81571 1.00000
  Ho3 Ho 0.47874 0.95749 0.73696 1.00000
  Ho4 Ho 0.29808 0.59616 0.71012 1.00000
  Ho5 Ho 0.98341 0.96683 0.52486 1.00000
  Ho6 Ho 0.61206 0.22412 0.52361 1.00000
  Ho7 Ho 0.27701 0.55402 0.31571 1.00000
  Ho8 Ho 0.52126 0.04251 0.23696 1.00000
  Ho9 Ho 0.70192 0.40384 0.21012 1.00000
  Ho10 Ho 0.01659 0.03317 0.02486 1.00000
  Th1 Th 0.79754 0.59508 0.51336 1.00000
  Th2 Th 0.20246 0.40492 0.01336 1.00000
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