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Pr2(YTm)5

Alexandria ALEX

Alex-ID: agm005647986 · Space group: C2/m (#12)

Basic Information

Formula
Pr2(YTm)5
Alex-ID
agm005647986
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.21
ų
Cell a
5.0348
Å
Cell b
7.9659
Å
Cell c
10.6840
Å
α angle
72.61
°
β angle
76.37
°
γ angle
71.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(YTm)5
Pr
2.00 · 16.7%
Y
5.00 · 41.7%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
0.0285
eV/atom
Corrected total energy
-63.8991
eV
Raw total energy
-63.8991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
18.3392
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

PrY2 YTm2 Pr

Computed at

2023-06-19 13:46:22.808160

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: agm005647986).

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 agm005647986
data_agm005647986
_cell_length_a     5.03483
_cell_length_b     7.96592
_cell_length_c     10.68396
_cell_angle_alpha  72.60869
_cell_angle_beta   76.37151
_cell_angle_gamma  71.57741
_cell_volume       383.21194
_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 0.91661 0.41872 0.74806 1.00000
  Pr2 Pr 0.08339 0.58128 0.25194 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.33404 0.33197 0.99994 1.00000
  Y3 Y 0.41478 0.91975 0.25069 1.00000
  Y4 Y 0.58522 0.08025 0.74931 1.00000
  Y5 Y 0.66596 0.66803 0.00006 1.00000
  Tm1 Tm 0.83130 0.83688 0.50053 1.00000
  Tm2 Tm 0.24886 0.75308 0.74920 1.00000
  Tm3 Tm 0.75114 0.24692 0.25080 1.00000
  Tm4 Tm 0.16870 0.16312 0.49947 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
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