Navigation

HEAS Data Platform · Materials Science Database

Pr2Sm5DyTh

Alexandria ALEX

Alex-ID: agm005166301 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pr2Sm5DyTh
Alex-ID
agm005166301
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
623.16
ų
Cell a
5.7158
Å
Cell b
10.6778
Å
Cell c
10.5970
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm5DyTh
Pr
4.00 · 22.2%
Sm
10.00 · 55.6%
Dy
2.00 · 11.1%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1595
eV/atom
Formation energy
0.1536
eV/atom
Corrected total energy
-87.6593
eV
Raw total energy
-87.6593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
26.2770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

PrSm4 Pr DyTh

Computed at

2023-01-17 22:08:23.925994

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: agm005166301).

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 agm005166301
data_agm005166301
_cell_length_a     5.71576
_cell_length_b     10.67783
_cell_length_c     10.59699
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.52425
_cell_volume       623.15997
_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 0.88455 0.76910 0.81719 1.00000
  Pr2 Pr 0.11567 0.23133 0.73090 1.00000
  Pr3 Pr 0.11545 0.23090 0.31719 1.00000
  Pr4 Pr 0.88433 0.76867 0.23090 1.00000
  Sm1 Sm 0.38730 0.77459 0.02483 1.00000
  Sm2 Sm 0.72444 0.44887 0.81504 1.00000
  Sm3 Sm 0.48081 0.96163 0.74246 1.00000
  Sm4 Sm 0.29614 0.59228 0.70525 1.00000
  Sm5 Sm 0.98440 0.96880 0.51933 1.00000
  Sm6 Sm 0.61270 0.22541 0.52483 1.00000
  Sm7 Sm 0.27556 0.55113 0.31504 1.00000
  Sm8 Sm 0.51919 0.03837 0.24246 1.00000
  Sm9 Sm 0.70386 0.40772 0.20525 1.00000
  Sm10 Sm 0.01560 0.03120 0.01933 1.00000
  Dy1 Dy 0.59341 0.18682 0.95644 1.00000
  Dy2 Dy 0.40659 0.81318 0.45644 1.00000
  Th1 Th 0.80120 0.60240 0.51252 1.00000
  Th2 Th 0.19880 0.39760 0.01252 1.00000
Get direct link