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Pm7NdSn2

Alexandria ALEX

Alex-ID: agm003508232 · Space group: Cmmm (#65)

Basic Information

Formula
Pm7NdSn2
Alex-ID
agm003508232
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
412.60
ų
Cell a
5.6974
Å
Cell b
9.0859
Å
Cell c
9.0859
Å
α angle
118.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7NdSn2
Pm
7.00 · 70.0%
Nd
1.00 · 10.0%
Sn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5338
eV/atom
Formation energy
0.1570
eV/atom
Corrected total energy
-44.4624
eV
Raw total energy
-44.4624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
22.0222
Total magnetisation
0.1257
μB

Additional Information

Prototype ID

AB2C7_123_spg65

Decomposition

Pm2Nd Pm5Sn3 Pm

Computed at

2022-03-13 08:25:18.090932

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: agm003508232).

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 agm003508232
data_agm003508232
_cell_length_a     5.69740
_cell_length_b     9.08593
_cell_length_c     9.08594
_cell_angle_alpha  118.69132
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.59521
_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 0.00000 0.76613 0.23387 1.00000
  Pm2 Pm 0.00000 0.23387 0.76613 1.00000
  Pm3 Pm 0.50000 0.05643 0.30495 1.00000
  Pm4 Pm 0.50000 0.94357 0.69505 1.00000
  Pm5 Pm 0.50000 0.30495 0.05643 1.00000
  Pm6 Pm 0.50000 0.69505 0.94357 1.00000
  Pm7 Pm 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.69713 0.30287 1.00000
  Sn2 Sn 0.50000 0.30287 0.69713 1.00000
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