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Pr3YTm8

Alexandria ALEX

Alex-ID: agm006010764 · Space group: Cm (#8)

Basic Information

Formula
Pr3YTm8
Alex-ID
agm006010764
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
383.08
ų
Cell a
10.8982
Å
Cell b
6.9652
Å
Cell c
6.9652
Å
α angle
73.95
°
β angle
121.66
°
γ angle
121.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3YTm8
Pr
3.00 · 25.0%
Y
1.00 · 8.3%
Tm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
0.0521
eV/atom
Corrected total energy
-55.9622
eV
Raw total energy
-55.9622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
20.4724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_428_spg8

Decomposition

YTm7 Pr PrTm2

Computed at

2023-09-13 06:47:37

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: agm006010764).

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 agm006010764
data_agm006010764
_cell_length_a     10.89824
_cell_length_b     6.96523
_cell_length_c     6.96524
_cell_angle_alpha  73.95072
_cell_angle_beta   121.65747
_cell_angle_gamma  121.65677
_cell_volume       383.08470
_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 0.58605 0.83465 0.42184 1.00000
  Pr2 Pr 0.58605 0.42184 0.83465 1.00000
  Pr3 Pr 0.54664 0.32482 0.32482 1.00000
  Y1 Y 0.95315 0.92555 0.92555 1.00000
  Tm1 Tm 0.27401 0.91224 0.91223 1.00000
  Tm2 Tm 0.61393 0.92051 0.92051 1.00000
  Tm3 Tm 0.24485 0.82313 0.41782 1.00000
  Tm4 Tm 0.24485 0.41782 0.82313 1.00000
  Tm5 Tm 0.21715 0.33064 0.33064 1.00000
  Tm6 Tm 0.89280 0.33316 0.33316 1.00000
  Tm7 Tm 0.92025 0.42151 0.83414 1.00000
  Tm8 Tm 0.92025 0.83414 0.42151 1.00000
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