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Pr8NdTm5

Alexandria ALEX

Alex-ID: agm006111917 · Space group: P1 (#1)

Basic Information

Formula
Pr8NdTm5
Alex-ID
agm006111917
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
487.57
ų
Cell a
8.5792
Å
Cell b
8.7430
Å
Cell c
8.7129
Å
α angle
117.92
°
β angle
98.21
°
γ angle
112.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8NdTm5
Pr
8.00 · 57.1%
Nd
1.00 · 7.1%
Tm
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
0.1648
eV/atom
Corrected total energy
-63.0946
eV
Raw total energy
-63.0946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
17.7938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_130_spg5

Decomposition

Pr(NdTm3)2 Pr PrTm2

Computed at

2023-08-11 08:10:05.033052

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: agm006111917).

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 agm006111917
data_agm006111917
_cell_length_a     8.57918
_cell_length_b     8.74298
_cell_length_c     8.71287
_cell_angle_alpha  117.91996
_cell_angle_beta   98.21467
_cell_angle_gamma  112.91689
_cell_volume       487.57386
_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 0.09577 0.62627 0.89037 1.00000
  Pr2 Pr 0.89734 0.10921 0.62286 1.00000
  Pr3 Pr 0.76217 0.23823 0.29848 1.00000
  Pr4 Pr 0.66853 0.34917 0.91977 1.00000
  Pr5 Pr 0.56339 0.61945 0.34267 1.00000
  Pr6 Pr 0.53165 0.88748 0.77635 1.00000
  Pr7 Pr 0.25533 0.35130 0.48528 1.00000
  Pr8 Pr 0.06431 0.75685 0.51903 1.00000
  Nd1 Nd 0.46457 0.62522 0.97621 1.00000
  Tm1 Tm 0.09352 0.39089 0.11730 1.00000
  Tm2 Tm 0.93058 0.87734 0.17879 1.00000
  Tm3 Tm 0.72105 0.58486 0.68994 1.00000
  Tm4 Tm 0.40338 0.97914 0.38770 1.00000
  Tm5 Tm 0.29842 0.10460 0.04526 1.00000
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