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PmNdSi

Alexandria ALEX

Alex-ID: agm005672640 · Space group: Immm (#71)

Basic Information

Formula
PmNdSi
Alex-ID
agm005672640
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
170.54
ų
Cell a
4.2083
Å
Cell b
6.4068
Å
Cell c
7.3957
Å
α angle
115.67
°
β angle
106.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNdSi
Pm
2.00 · 33.3%
Nd
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
-0.4350
eV/atom
Corrected total energy
-32.5019
eV
Raw total energy
-32.5019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
5.6394
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_42_spg71

Decomposition

Pm(NdSi)2 Pm3Si2 Nd

Computed at

2023-06-18 11:00:56.056229

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: agm005672640).

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 agm005672640
data_agm005672640
_cell_length_a     4.20826
_cell_length_b     6.40683
_cell_length_c     7.39572
_cell_angle_alpha  115.66726
_cell_angle_beta   106.52933
_cell_angle_gamma  90.00000
_cell_volume       170.53596
_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 0.77156 0.00000 1.00000
  Pm2 Pm 1.00000 0.22844 1.00000 1.00000
  Nd1 Nd 0.69867 0.69867 0.39733 1.00000
  Nd2 Nd 0.30133 0.30133 0.60267 1.00000
  Si1 Si 0.63825 0.13825 0.27650 1.00000
  Si2 Si 0.36175 0.86175 0.72350 1.00000
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