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NdPaSi3

Alexandria ALEX

Alex-ID: agm005892004 · Space group: Cmcm (#63)

Basic Information

Formula
NdPaSi3
Alex-ID
agm005892004
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
208.99
ų
Cell a
4.1830
Å
Cell b
4.0364
Å
Cell c
12.5534
Å
α angle
90.00
°
β angle
99.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPaSi3
Nd
2.00 · 20.0%
Pa
2.00 · 20.0%
Si
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
-0.5565
eV/atom
Corrected total energy
-66.6451
eV
Raw total energy
-66.6451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
12.2091
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

ABC3_4829_spg63

Decomposition

PaSi2 NdSi

Computed at

2023-07-05 19:20:53.546599

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: agm005892004).

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 agm005892004
data_agm005892004
_cell_length_a     4.18302
_cell_length_b     4.03636
_cell_length_c     12.55342
_cell_angle_alpha  90.00000
_cell_angle_beta   99.59071
_cell_angle_gamma  90.00000
_cell_volume       208.99206
_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
  Nd1 Nd 0.92970 0.75000 0.85940 1.00000
  Nd2 Nd 0.07030 0.25000 0.14060 1.00000
  Pa1 Pa 0.20458 0.75000 0.40917 1.00000
  Pa2 Pa 0.79542 0.25000 0.59083 1.00000
  Si1 Si 0.62159 0.75000 0.24317 1.00000
  Si2 Si 0.37841 0.25000 0.75683 1.00000
  Si3 Si 0.52485 0.75000 0.04969 1.00000
  Si4 Si 0.47515 0.25000 0.95031 1.00000
  Si5 Si 0.67889 0.25000 0.35778 1.00000
  Si6 Si 0.32111 0.75000 0.64222 1.00000
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