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Pr6YTm

Alexandria ALEX

Alex-ID: agm005759135 · Space group: C2/m (#12)

Basic Information

Formula
Pr6YTm
Alex-ID
agm005759135
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.26
ų
Cell a
5.8982
Å
Cell b
5.8982
Å
Cell c
9.3258
Å
α angle
78.16
°
β angle
78.16
°
γ angle
76.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6YTm
Pr
6.00 · 75.0%
Y
1.00 · 12.5%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3498
eV/atom
Formation energy
0.3474
eV/atom
Corrected total energy
-36.8589
eV
Raw total energy
-36.8589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
13.6365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_246_spg12

Decomposition

PrY2 YTm2 Pr

Computed at

2023-07-25 08:40:32.410005

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: agm005759135).

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 agm005759135
data_agm005759135
_cell_length_a     5.89823
_cell_length_b     5.89823
_cell_length_c     9.32582
_cell_angle_alpha  78.16107
_cell_angle_beta   78.16107
_cell_angle_gamma  76.27137
_cell_volume       304.25800
_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 0.48191 0.95491 0.70166 1.00000
  Pr2 Pr 0.95491 0.48191 0.70166 1.00000
  Pr3 Pr 0.04509 0.51809 0.29834 1.00000
  Pr4 Pr 0.51809 0.04509 0.29834 1.00000
  Pr5 Pr 0.62839 0.62839 0.07825 1.00000
  Pr6 Pr 0.37161 0.37161 0.92175 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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