Navigation

HEAS Data Platform · Materials Science Database

Pr5Nd2YTh

Alexandria ALEX

Alex-ID: agm005153476 · Space group: Cmcm (#63)

Basic Information

Formula
Pr5Nd2YTh
Alex-ID
agm005153476
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
650.84
ų
Cell a
5.5134
Å
Cell b
11.4441
Å
Cell c
10.6281
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Nd2YTh
Pr
10.00 · 55.6%
Nd
4.00 · 22.2%
Y
2.00 · 11.1%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
0.1373
eV/atom
Corrected total energy
-92.2280
eV
Raw total energy
-92.2280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
25.1337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Pr3Nd3Y2 Pr Y2Th3 PrNd2

Computed at

2023-01-26 03:54:50.681331

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: agm005153476).

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 agm005153476
data_agm005153476
_cell_length_a     5.51340
_cell_length_b     11.44407
_cell_length_c     10.62809
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.93876
_cell_volume       650.84107
_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 0.37217 0.74434 0.00820 1.00000
  Pr2 Pr 0.72342 0.44685 0.81666 1.00000
  Pr3 Pr 0.50001 0.00002 0.75821 1.00000
  Pr4 Pr 0.27665 0.55329 0.69985 1.00000
  Pr5 Pr 0.00159 0.00319 0.50822 1.00000
  Pr6 Pr 0.62783 0.25566 0.50820 1.00000
  Pr7 Pr 0.27658 0.55315 0.31666 1.00000
  Pr8 Pr 0.49999 0.99998 0.25821 1.00000
  Pr9 Pr 0.72335 0.44671 0.19985 1.00000
  Pr10 Pr 0.99841 0.99681 0.00822 1.00000
  Nd1 Nd 0.88699 0.77399 0.75555 1.00000
  Nd2 Nd 0.11307 0.22614 0.76080 1.00000
  Nd3 Nd 0.11301 0.22601 0.25555 1.00000
  Nd4 Nd 0.88693 0.77386 0.26080 1.00000
  Y1 Y 0.60259 0.20517 0.00822 1.00000
  Y2 Y 0.39741 0.79483 0.50822 1.00000
  Th1 Th 0.78863 0.57725 0.50826 1.00000
  Th2 Th 0.21137 0.42275 0.00826 1.00000
Get direct link