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PrNd2Sm5Th

Alexandria ALEX

Alex-ID: agm005165405 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PrNd2Sm5Th
Alex-ID
agm005165405
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
625.65
ų
Cell a
5.7576
Å
Cell b
10.6362
Å
Cell c
10.6126
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd2Sm5Th
Pr
2.00 · 11.1%
Nd
4.00 · 22.2%
Sm
10.00 · 55.6%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1635
eV/atom
Formation energy
0.1601
eV/atom
Corrected total energy
-87.8549
eV
Raw total energy
-87.8549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
26.1551
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Nd3Sm5 PrSm4 Nd SmTh4

Computed at

2023-01-19 13:54:31.353946

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: agm005165405).

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 agm005165405
data_agm005165405
_cell_length_a     5.75761
_cell_length_b     10.63623
_cell_length_c     10.61262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.70357
_cell_volume       625.65148
_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 0.58890 0.17781 0.94890 1.00000
  Pr2 Pr 0.41110 0.82219 0.44890 1.00000
  Nd1 Nd 0.88458 0.76916 0.82058 1.00000
  Nd2 Nd 0.11656 0.23312 0.72922 1.00000
  Nd3 Nd 0.11542 0.23084 0.32058 1.00000
  Nd4 Nd 0.88344 0.76688 0.22922 1.00000
  Sm1 Sm 0.38797 0.77594 0.02494 1.00000
  Sm2 Sm 0.72429 0.44858 0.81761 1.00000
  Sm3 Sm 0.47879 0.95758 0.73894 1.00000
  Sm4 Sm 0.29607 0.59215 0.70690 1.00000
  Sm5 Sm 0.98380 0.96761 0.52292 1.00000
  Sm6 Sm 0.61203 0.22406 0.52494 1.00000
  Sm7 Sm 0.27571 0.55142 0.31761 1.00000
  Sm8 Sm 0.52121 0.04242 0.23894 1.00000
  Sm9 Sm 0.70393 0.40785 0.20690 1.00000
  Sm10 Sm 0.01620 0.03239 0.02292 1.00000
  Th1 Th 0.79981 0.59961 0.51397 1.00000
  Th2 Th 0.20019 0.40039 0.01397 1.00000
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