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Pr5Tm5Th2

Alexandria ALEX

Alex-ID: agm005667623 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Tm5Th2
Alex-ID
agm005667623
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.41
ų
Cell a
5.0577
Å
Cell b
10.7957
Å
Cell c
8.0724
Å
α angle
98.32
°
β angle
71.74
°
γ angle
76.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Tm5Th2
Pr
5.00 · 41.7%
Tm
5.00 · 41.7%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
0.0383
eV/atom
Corrected total energy
-60.6626
eV
Raw total energy
-60.6626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
16.2118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Tm2Th Pr PrTm2

Computed at

2023-06-19 06:01:27.637976

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: agm005667623).

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 agm005667623
data_agm005667623
_cell_length_a     5.05767
_cell_length_b     10.79574
_cell_length_c     8.07241
_cell_angle_alpha  98.32423
_cell_angle_beta   71.74367
_cell_angle_gamma  76.45295
_cell_volume       395.40844
_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 0.66764 0.25225 0.41247 1.00000
  Pr2 Pr 0.99564 0.25393 0.75478 1.00000
  Pr3 Pr 0.00436 0.74607 0.24522 1.00000
  Pr4 Pr 0.33236 0.74775 0.58753 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.67071 0.74386 0.91473 1.00000
  Tm3 Tm 0.33463 0.99787 0.33286 1.00000
  Tm4 Tm 0.66537 0.00213 0.66714 1.00000
  Tm5 Tm 0.32929 0.25614 0.08527 1.00000
  Th1 Th 0.32939 0.50235 0.83886 1.00000
  Th2 Th 0.67061 0.49765 0.16114 1.00000
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