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Pr2Y3Tm6Pu

Alexandria ALEX

Alex-ID: agm004633397 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Y3Tm6Pu
Alex-ID
agm004633397
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.23
ų
Cell a
6.1435
Å
Cell b
6.1435
Å
Cell c
11.6648
Å
α angle
95.05
°
β angle
95.05
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Y3Tm6Pu
Pr
2.00 · 16.7%
Y
3.00 · 25.0%
Tm
6.00 · 50.0%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
0.0554
eV/atom
Corrected total energy
-69.4528
eV
Raw total energy
-69.4528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
25.7743
Total magnetisation
6.1400
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

YTm2 Pr Pu

Computed at

2022-06-30 19:12:11.237298

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: agm004633397).

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 agm004633397
data_agm004633397
_cell_length_a     6.14352
_cell_length_b     6.14352
_cell_length_c     11.66480
_cell_angle_alpha  95.05148
_cell_angle_beta   95.05148
_cell_angle_gamma  120.02331
_cell_volume       375.22799
_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 0.33346 0.66654 0.00000 1.00000
  Pr2 Pr 0.66654 0.33346 0.00000 1.00000
  Y1 Y 0.16693 0.83307 0.50000 1.00000
  Y2 Y 0.83307 0.16693 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.91706 0.58850 0.74987 1.00000
  Tm2 Tm 0.75443 0.75443 0.25031 1.00000
  Tm3 Tm 0.08294 0.41150 0.25013 1.00000
  Tm4 Tm 0.58850 0.91706 0.74987 1.00000
  Tm5 Tm 0.24557 0.24557 0.74969 1.00000
  Tm6 Tm 0.41150 0.08294 0.25013 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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