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Pr4Y6Tm

Alexandria ALEX

Alex-ID: agm003662906 · Space group: P-6m2 (#187)

Basic Information

Formula
Pr4Y6Tm
Alex-ID
agm003662906
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
380.87
ų
Cell a
3.6049
Å
Cell b
11.0454
Å
Cell c
11.0454
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Y6Tm
Pr
4.00 · 36.4%
Y
6.00 · 54.5%
Tm
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1719
eV/atom
Formation energy
0.1639
eV/atom
Corrected total energy
-60.5825
eV
Raw total energy
-60.5825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.1782
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C6_96_spg187

Decomposition

PrY2 YTm2 Pr

Computed at

2022-04-08 13:58:06.211631

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: agm003662906).

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 agm003662906
data_agm003662906
_cell_length_a     3.60486
_cell_length_b     11.04538
_cell_length_c     11.04538
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.87295
_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 0.50000 0.84084 0.68168 1.00000
  Pr2 Pr 0.50000 0.31832 0.15916 1.00000
  Pr3 Pr 0.50000 0.84084 0.15916 1.00000
  Pr4 Pr 0.00000 0.33333 0.66667 1.00000
  Y1 Y 0.00000 0.51827 0.03654 1.00000
  Y2 Y 0.50000 0.63569 0.81785 1.00000
  Y3 Y 0.00000 0.51827 0.48173 1.00000
  Y4 Y 0.00000 0.96346 0.48173 1.00000
  Y5 Y 0.50000 0.18216 0.81785 1.00000
  Y6 Y 0.50000 0.18216 0.36431 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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