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Pr5Y2TmTh

Alexandria ALEX

Alex-ID: agm005154070 · Space group: Cmcm (#63)

Basic Information

Formula
Pr5Y2TmTh
Alex-ID
agm005154070
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
635.17
ų
Cell a
5.4587
Å
Cell b
11.2347
Å
Cell c
10.6770
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Y2TmTh
Pr
10.00 · 55.6%
Y
4.00 · 22.2%
Tm
2.00 · 11.1%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1461
eV/atom
Formation energy
0.1387
eV/atom
Corrected total energy
-94.9827
eV
Raw total energy
-94.9827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
26.2772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

YTmTh2 PrY2 Pr Tm2Th

Computed at

2023-01-19 15:50:51.122465

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: agm005154070).

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 agm005154070
data_agm005154070
_cell_length_a     5.45873
_cell_length_b     11.23470
_cell_length_c     10.67696
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.06017
_cell_volume       635.17147
_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 0.37434 0.74868 0.00822 1.00000
  Pr2 Pr 0.72188 0.44375 0.81566 1.00000
  Pr3 Pr 0.49996 0.99992 0.75826 1.00000
  Pr4 Pr 0.27815 0.55630 0.70077 1.00000
  Pr5 Pr 0.00102 0.00205 0.50816 1.00000
  Pr6 Pr 0.62566 0.25132 0.50822 1.00000
  Pr7 Pr 0.27812 0.55625 0.31566 1.00000
  Pr8 Pr 0.50004 0.00008 0.25826 1.00000
  Pr9 Pr 0.72185 0.44370 0.20077 1.00000
  Pr10 Pr 0.99898 0.99795 0.00816 1.00000
  Y1 Y 0.88731 0.77461 0.75488 1.00000
  Y2 Y 0.11268 0.22537 0.76162 1.00000
  Y3 Y 0.11269 0.22539 0.25488 1.00000
  Y4 Y 0.88732 0.77463 0.26162 1.00000
  Tm1 Tm 0.60237 0.20474 0.00815 1.00000
  Tm2 Tm 0.39763 0.79526 0.50815 1.00000
  Th1 Th 0.78781 0.57562 0.50824 1.00000
  Th2 Th 0.21219 0.42438 0.00824 1.00000
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