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PrThCd3

Alexandria ALEX

Alex-ID: agm005893250 · Space group: Cmcm (#63)

Basic Information

Formula
PrThCd3
Alex-ID
agm005893250
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
268.50
ų
Cell a
3.4250
Å
Cell b
5.0996
Å
Cell c
15.4676
Å
α angle
90.00
°
β angle
96.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrThCd3
Pr
2.00 · 20.0%
Th
2.00 · 20.0%
Cd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-0.2041
eV/atom
Corrected total energy
-31.9955
eV
Raw total energy
-31.9955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4829_spg63

Decomposition

Pr2ThCd6 Th

Computed at

2023-07-03 04:26:53.242549

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: agm005893250).

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 agm005893250
data_agm005893250
_cell_length_a     3.42505
_cell_length_b     5.09959
_cell_length_c     15.46765
_cell_angle_alpha  90.00000
_cell_angle_beta   96.35662
_cell_angle_gamma  90.00000
_cell_volume       268.50236
_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 0.21343 0.75000 0.42687 1.00000
  Pr2 Pr 0.78657 0.25000 0.57313 1.00000
  Th1 Th 0.92648 0.75000 0.85296 1.00000
  Th2 Th 0.07352 0.25000 0.14704 1.00000
  Cd1 Cd 0.61947 0.75000 0.23894 1.00000
  Cd2 Cd 0.38053 0.25000 0.76106 1.00000
  Cd3 Cd 0.52353 0.75000 0.04706 1.00000
  Cd4 Cd 0.47647 0.25000 0.95294 1.00000
  Cd5 Cd 0.67182 0.25000 0.34363 1.00000
  Cd6 Cd 0.32818 0.75000 0.65637 1.00000
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