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Pm5Tm12Pu

Alexandria ALEX

Alex-ID: agm006076151 · Space group: Cmmm (#65)

Basic Information

Formula
Pm5Tm12Pu
Alex-ID
agm006076151
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
559.05
ų
Cell a
14.9848
Å
Cell b
10.5849
Å
Cell c
4.9831
Å
α angle
90.00
°
β angle
90.00
°
γ angle
45.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Tm12Pu
Pm
5.00 · 27.8%
Tm
12.00 · 66.7%
Pu
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
0.0425
eV/atom
Corrected total energy
-90.9780
eV
Raw total energy
-90.9780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
31.0528
Total magnetisation
5.9644
μB

Additional Information

Prototype ID

AB5C12_39_spg65

Decomposition

PmTm8 PmTm2 Pu

Computed at

2023-08-10 18:37:51.704153

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: agm006076151).

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 agm006076151
data_agm006076151
_cell_length_a     14.98481
_cell_length_b     10.58490
_cell_length_c     4.98307
_cell_angle_alpha  89.99744
_cell_angle_beta   89.99975
_cell_angle_gamma  45.01765
_cell_volume       559.05378
_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
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.16319 0.67360 0.49997 1.00000
  Pm3 Pm 0.83682 0.32641 0.50003 1.00000
  Pm4 Pm 0.66673 0.66653 0.00003 1.00000
  Pm5 Pm 0.33328 0.33347 0.99997 1.00000
  Tm1 Tm 0.83385 0.99993 0.49983 1.00000
  Tm2 Tm 0.16616 0.00007 0.50017 1.00000
  Tm3 Tm 0.66853 0.99997 0.99984 1.00000
  Tm4 Tm 0.33148 0.00004 0.00016 1.00000
  Tm5 Tm 0.33244 0.66986 0.00007 1.00000
  Tm6 Tm 0.99781 0.66961 0.99991 1.00000
  Tm7 Tm 0.00220 0.33039 0.00009 1.00000
  Tm8 Tm 0.66757 0.33014 0.99993 1.00000
  Tm9 Tm 0.50160 0.33371 0.49991 1.00000
  Tm10 Tm 0.83525 0.66644 0.49993 1.00000
  Tm11 Tm 0.16475 0.33357 0.50007 1.00000
  Tm12 Tm 0.49840 0.66629 0.50009 1.00000
  Pu1 Pu 0.00000 0.00000 1.00000 1.00000
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