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Pr6Tm8Ni

Alexandria ALEX

Alex-ID: agm072550171 · Space group: R-3 (#148)

Basic Information

Formula
Pr6Tm8Ni
Alex-ID
agm072550171
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
474.29
ų
Cell a
8.1294
Å
Cell b
8.1294
Å
Cell c
8.1294
Å
α angle
72.32
°
β angle
72.32
°
γ angle
72.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Tm8Ni
Pr
6.00 · 40.0%
Tm
8.00 · 53.3%
Ni
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.0262
eV/atom
Corrected total energy
-70.6520
eV
Raw total energy
-70.6520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5692
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

PrTm2 Tm3Ni Pr

Computed at

2024-10-06 22:21:05.138547

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: agm072550171).

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 agm072550171
data_agm072550171
_cell_length_a     8.12935
_cell_length_b     8.12935
_cell_length_c     8.12935
_cell_angle_alpha  72.32284
_cell_angle_beta   72.32284
_cell_angle_gamma  72.32284
_cell_volume       474.28860
_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 0.17813 0.61013 0.45926 1.00000
  Pr2 Pr 0.45926 0.17813 0.61013 1.00000
  Pr3 Pr 0.61013 0.45926 0.17813 1.00000
  Pr4 Pr 0.82187 0.38987 0.54074 1.00000
  Pr5 Pr 0.54074 0.82187 0.38987 1.00000
  Pr6 Pr 0.38987 0.54074 0.82187 1.00000
  Tm1 Tm 0.24788 0.24788 0.24788 1.00000
  Tm2 Tm 0.75212 0.75212 0.75212 1.00000
  Tm3 Tm 0.89233 0.03896 0.33066 1.00000
  Tm4 Tm 0.33066 0.89233 0.03896 1.00000
  Tm5 Tm 0.03896 0.33066 0.89233 1.00000
  Tm6 Tm 0.10767 0.96104 0.66934 1.00000
  Tm7 Tm 0.66934 0.10767 0.96104 1.00000
  Tm8 Tm 0.96104 0.66934 0.10767 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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