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PmNd3Sn4

Alexandria ALEX

Alex-ID: agm003550366 · Space group: Immm (#71)

Basic Information

Formula
PmNd3Sn4
Alex-ID
agm003550366
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
249.02
ų
Cell a
3.7269
Å
Cell b
7.2526
Å
Cell c
10.0759
Å
α angle
111.11
°
β angle
100.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd3Sn4
Pm
1.00 · 12.5%
Nd
3.00 · 37.5%
Sn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2111
eV/atom
Formation energy
-0.5731
eV/atom
Corrected total energy
-39.6638
eV
Raw total energy
-39.6638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
4.7720
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

PmNdSn2 NdSn

Computed at

2022-04-01 12:36:15.931509

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: agm003550366).

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 agm003550366
data_agm003550366
_cell_length_a     3.72685
_cell_length_b     7.25262
_cell_length_c     10.07592
_cell_angle_alpha  111.11236
_cell_angle_beta   100.65756
_cell_angle_gamma  90.00000
_cell_volume       249.02265
_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 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.21322 0.21315 0.42645 1.00000
  Nd3 Nd 0.78678 0.78685 0.57355 1.00000
  Sn1 Sn 0.37156 0.57881 0.74313 1.00000
  Sn2 Sn 0.62844 0.42119 0.25687 1.00000
  Sn3 Sn 0.62840 0.83553 0.25680 1.00000
  Sn4 Sn 0.37160 0.16447 0.74320 1.00000
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