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Pm2Pr5DyTh

Alexandria ALEX

Alex-ID: agm005166992 · Space group: Cmcm (#63)

Basic Information

Formula
Pm2Pr5DyTh
Alex-ID
agm005166992
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
645.99
ų
Cell a
5.4918
Å
Cell b
11.3945
Å
Cell c
10.6366
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr5DyTh
Pm
4.00 · 22.2%
Pr
10.00 · 55.6%
Dy
2.00 · 11.1%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1420
eV/atom
Formation energy
0.1377
eV/atom
Corrected total energy
-88.4149
eV
Raw total energy
-88.4149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
24.9713
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Pm2Pr Pr DyTh

Computed at

2023-01-25 22:08:20.710689

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: agm005166992).

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 agm005166992
data_agm005166992
_cell_length_a     5.49184
_cell_length_b     11.39453
_cell_length_c     10.63657
_cell_angle_alpha  89.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  103.94472
_cell_volume       645.98793
_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 0.88726 0.77452 0.75397 1.00000
  Pm2 Pm 0.11302 0.22605 0.76215 1.00000
  Pm3 Pm 0.11274 0.22548 0.25397 1.00000
  Pm4 Pm 0.88698 0.77396 0.26215 1.00000
  Pr1 Pr 0.37216 0.74431 0.00821 1.00000
  Pr2 Pr 0.72301 0.44603 0.81682 1.00000
  Pr3 Pr 0.50008 0.00017 0.75805 1.00000
  Pr4 Pr 0.27731 0.55463 0.70014 1.00000
  Pr5 Pr 0.00169 0.00338 0.50814 1.00000
  Pr6 Pr 0.62784 0.25569 0.50821 1.00000
  Pr7 Pr 0.27699 0.55397 0.31682 1.00000
  Pr8 Pr 0.49992 0.99983 0.25805 1.00000
  Pr9 Pr 0.72269 0.44537 0.20014 1.00000
  Pr10 Pr 0.99831 0.99662 0.00814 1.00000
  Dy1 Dy 0.60228 0.20456 0.00813 1.00000
  Dy2 Dy 0.39772 0.79544 0.50813 1.00000
  Th1 Th 0.78860 0.57721 0.50837 1.00000
  Th2 Th 0.21140 0.42279 0.00837 1.00000
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