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PmPrDyTh2

Alexandria ALEX

Alex-ID: agm005000446 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PmPrDyTh2
Alex-ID
agm005000446
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
357.47
ų
Cell a
6.7331
Å
Cell b
6.7283
Å
Cell c
8.5781
Å
α angle
113.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPrDyTh2
Pm
2.00 · 20.0%
Pr
2.00 · 20.0%
Dy
2.00 · 20.0%
Th
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3781
eV/atom
Formation energy
0.3679
eV/atom
Corrected total energy
-54.2872
eV
Raw total energy
-54.2872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
15.8165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1542_spg63

Decomposition

DyTh3 Pm2Pr Pr DyTh

Computed at

2022-07-05 01:25:26.164468

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: agm005000446).

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 agm005000446
data_agm005000446
_cell_length_a     6.73309
_cell_length_b     6.72829
_cell_length_c     8.57809
_cell_angle_alpha  113.09012
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.47463
_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 0.25000 0.84857 0.69715 1.00000
  Pm2 Pm 0.75000 0.15143 0.30285 1.00000
  Pr1 Pr 0.75000 0.74470 0.48940 1.00000
  Pr2 Pr 0.25000 0.25530 0.51060 1.00000
  Dy1 Dy 0.25000 0.65070 0.30140 1.00000
  Dy2 Dy 0.75000 0.34930 0.69860 1.00000
  Th1 Th 0.50000 0.25173 1.00000 1.00000
  Th2 Th 0.00000 0.74827 0.00000 1.00000
  Th3 Th 0.50000 0.74827 0.00000 1.00000
  Th4 Th 0.00000 0.25173 1.00000 1.00000
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