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Pm5Nd3Sn

Alexandria ALEX

Alex-ID: agm003563729 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Nd3Sn
Alex-ID
agm003563729
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
680.27
ų
Cell a
7.7474
Å
Cell b
7.7474
Å
Cell c
11.4993
Å
α angle
90.17
°
β angle
90.17
°
γ angle
99.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Nd3Sn
Pm
10.00 · 55.6%
Nd
6.00 · 33.3%
Sn
2.00 · 11.1%

Energy & Stability

Energy above hull
0.4777
eV/atom
Formation energy
0.2670
eV/atom
Corrected total energy
-79.3393
eV
Raw total energy
-79.3393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
29.2315
Total magnetisation
0.0033
μB

Additional Information

Prototype ID

AB3C5_212_spg12

Decomposition

Pm2Nd Pm5Sn3 Nd

Computed at

2022-03-29 14:32:58.432869

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: agm003563729).

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 agm003563729
data_agm003563729
_cell_length_a     7.74739
_cell_length_b     7.74739
_cell_length_c     11.49931
_cell_angle_alpha  90.17310
_cell_angle_beta   90.17310
_cell_angle_gamma  99.73164
_cell_volume       680.27297
_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
  Pm1 Pm 0.11693 0.62131 0.35811 1.00000
  Pm2 Pm 0.25528 0.74472 0.00000 1.00000
  Pm3 Pm 0.68050 0.68050 0.00460 1.00000
  Pm4 Pm 0.51812 0.51812 0.23928 1.00000
  Pm5 Pm 0.48188 0.48188 0.76072 1.00000
  Pm6 Pm 0.31950 0.31950 0.99540 1.00000
  Pm7 Pm 0.62131 0.11693 0.35811 1.00000
  Pm8 Pm 0.74472 0.25528 0.00000 1.00000
  Pm9 Pm 0.88307 0.37869 0.64189 1.00000
  Pm10 Pm 0.37869 0.88307 0.64189 1.00000
  Nd1 Nd 0.82764 0.82764 0.75166 1.00000
  Nd2 Nd 0.66584 0.66584 0.48643 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Nd5 Nd 0.17236 0.17236 0.24834 1.00000
  Nd6 Nd 0.33416 0.33416 0.51357 1.00000
  Sn1 Sn 0.15463 0.15463 0.75747 1.00000
  Sn2 Sn 0.84537 0.84537 0.24253 1.00000
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