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Pr2YTm8

Alexandria ALEX

Alex-ID: agm003514751 · Space group: C2/m (#12)

Basic Information

Formula
Pr2YTm8
Alex-ID
agm003514751
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.91
ų
Cell a
5.8659
Å
Cell b
9.0516
Å
Cell c
9.1776
Å
α angle
60.45
°
β angle
74.14
°
γ angle
56.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2YTm8
Pr
2.00 · 18.2%
Y
1.00 · 9.1%
Tm
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1631
eV/atom
Formation energy
0.1591
eV/atom
Corrected total energy
-50.0523
eV
Raw total energy
-50.0523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_284_spg12

Decomposition

YTm7 Pr PrTm2

Computed at

2022-03-18 15:27:43.594346

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: agm003514751).

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 agm003514751
data_agm003514751
_cell_length_a     5.86592
_cell_length_b     9.05159
_cell_length_c     9.17757
_cell_angle_alpha  60.45304
_cell_angle_beta   74.14381
_cell_angle_gamma  56.35451
_cell_volume       352.90542
_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 1.00000 0.30681 0.38637 1.00000
  Pr2 Pr 0.00000 0.69319 0.61363 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.82454 0.09751 0.23275 1.00000
  Tm2 Tm 0.82454 0.33026 0.76725 1.00000
  Tm3 Tm 0.29595 0.43317 1.00000 1.00000
  Tm4 Tm 0.50000 0.79258 0.41484 1.00000
  Tm5 Tm 0.50000 0.20742 0.58516 1.00000
  Tm6 Tm 0.70405 0.56683 0.00000 1.00000
  Tm7 Tm 0.17546 0.66974 0.23275 1.00000
  Tm8 Tm 0.17546 0.90249 0.76725 1.00000
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