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Pr3Y2Tm7

Alexandria ALEX

Alex-ID: agm101290171 · Space group: R32 (#155)

Basic Information

Formula
Pr3Y2Tm7
Alex-ID
agm101290171
Elements
3
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
388.08
ų
Cell a
6.2865
Å
Cell b
6.2865
Å
Cell c
11.9086
Å
α angle
74.69
°
β angle
105.31
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Y2Tm7
Pr
3.00 · 25.0%
Y
2.00 · 16.7%
Tm
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
0.0232
eV/atom
Corrected total energy
-58.2997
eV
Raw total energy
-58.2997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
21.9009
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C7_696_spg8

Decomposition

YTm7 YTm2 Pr

Computed at

2025-05-17 16:35:06

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: agm101290171).

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 agm101290171
data_agm101290171
_cell_length_a     6.28648
_cell_length_b     6.28648
_cell_length_c     11.90861
_cell_angle_alpha  74.68632
_cell_angle_beta   105.31368
_cell_angle_gamma  120.02035
_cell_volume       388.08466
_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 0.99931 0.99931 0.00000 1.00000
  Pr2 Pr 0.16639 0.83266 0.50039 1.00000
  Pr3 Pr 0.83266 0.16639 0.49961 1.00000
  Y1 Y 0.33252 0.66623 0.99962 1.00000
  Y2 Y 0.66623 0.33252 0.00038 1.00000
  Tm1 Tm 0.49936 0.49936 0.50000 1.00000
  Tm2 Tm 0.08480 0.58422 0.24901 1.00000
  Tm3 Tm 0.74762 0.91492 0.24913 1.00000
  Tm4 Tm 0.41560 0.25227 0.24897 1.00000
  Tm5 Tm 0.91492 0.74762 0.75087 1.00000
  Tm6 Tm 0.25227 0.41560 0.75103 1.00000
  Tm7 Tm 0.58422 0.08480 0.75099 1.00000
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