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Pr2Nd5SmTm

Alexandria ALEX

Alex-ID: agm005165382 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Pr2Nd5SmTm
Alex-ID
agm005165382
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
634.15
ų
Cell a
8.7472
Å
Cell b
8.7472
Å
Cell c
10.3417
Å
α angle
115.02
°
β angle
115.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd5SmTm
Pr
4.00 · 22.2%
Nd
10.00 · 55.6%
Sm
2.00 · 11.1%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2785
eV/atom
Formation energy
0.2755
eV/atom
Corrected total energy
-80.2906
eV
Raw total energy
-80.2906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.8661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PrNd2 Nd6SmTm2 PrSm4 Pr

Computed at

2023-01-17 21:36:04.751152

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: agm005165382).

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 agm005165382
data_agm005165382
_cell_length_a     8.74718
_cell_length_b     8.74718
_cell_length_c     10.34168
_cell_angle_alpha  115.01839
_cell_angle_beta   115.01839
_cell_angle_gamma  90.00000
_cell_volume       634.15417
_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 0.12045 0.37955 0.00000 1.00000
  Pr2 Pr 0.62045 0.12045 1.00000 1.00000
  Pr3 Pr 0.37955 0.87955 0.00000 1.00000
  Pr4 Pr 0.87955 0.62045 0.00000 1.00000
  Nd1 Nd 0.92644 0.42644 0.28539 1.00000
  Nd2 Nd 0.64105 0.14105 0.71461 1.00000
  Nd3 Nd 0.07356 0.57356 0.71461 1.00000
  Nd4 Nd 0.14105 0.07356 0.71461 1.00000
  Nd5 Nd 0.57356 0.64105 0.71461 1.00000
  Nd6 Nd 0.85895 0.92644 0.28539 1.00000
  Nd7 Nd 0.42644 0.35895 0.28539 1.00000
  Nd8 Nd 0.35895 0.85895 0.28539 1.00000
  Nd9 Nd 0.50000 0.50000 0.00000 1.00000
  Nd10 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.25000 0.25000 0.50000 1.00000
  Sm2 Sm 0.75000 0.75000 0.50000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
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