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Ce3PaSi4

Alexandria ALEX

Alex-ID: agm003550195 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ce3PaSi4
Alex-ID
agm003550195
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
197.95
ų
Cell a
4.0527
Å
Cell b
6.3866
Å
Cell c
8.5319
Å
α angle
111.98
°
β angle
103.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PaSi4
Ce
3.00 · 37.5%
Pa
1.00 · 12.5%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2146
eV/atom
Formation energy
-0.4266
eV/atom
Corrected total energy
-52.4053
eV
Raw total energy
-52.4053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
12.8447
Total magnetisation
0.5623
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

Ce3Si4 Pa5Si4 CeSi

Computed at

2022-03-23 02:41:32.091264

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: agm003550195).

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 agm003550195
data_agm003550195
_cell_length_a     4.05274
_cell_length_b     6.38657
_cell_length_c     8.53185
_cell_angle_alpha  111.97782
_cell_angle_beta   103.73942
_cell_angle_gamma  90.00000
_cell_volume       197.95225
_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
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.18944 0.18941 0.37889 1.00000
  Ce3 Ce 0.81056 0.81059 0.62111 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.36982 0.55543 0.73964 1.00000
  Si2 Si 0.63018 0.44457 0.26036 1.00000
  Si3 Si 0.63016 0.81571 0.26032 1.00000
  Si4 Si 0.36984 0.18429 0.73968 1.00000
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