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Ce2PrSi4

Alexandria ALEX

Alex-ID: agm013772631 · Space group: Immm (#71)

Basic Information

Formula
Ce2PrSi4
Alex-ID
agm013772631
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
155.26
ų
Cell a
9.4269
Å
Cell b
9.4269
Å
Cell c
9.4269
Å
α angle
155.73
°
β angle
153.17
°
γ angle
36.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PrSi4
Ce
2.00 · 28.6%
Pr
1.00 · 14.3%
Si
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.6730
eV/atom
Corrected total energy
-43.0548
eV
Raw total energy
-43.0548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
11.0847
Total magnetisation
1.6298
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

Ce(PrSi2)2 Ce3Si4

Computed at

2025-04-19 05:26:28

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: agm013772631).

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 agm013772631
data_agm013772631
_cell_length_a     9.42694
_cell_length_b     9.42694
_cell_length_c     9.42694
_cell_angle_alpha  155.72549
_cell_angle_beta   153.16671
_cell_angle_gamma  36.49489
_cell_volume       155.25839
_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 0.81611 0.81611 0.00000 1.00000
  Ce2 Ce 0.18389 0.18389 0.00000 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.64524 0.64524 0.00000 1.00000
  Si2 Si 0.35476 0.35476 0.00000 1.00000
  Si3 Si 0.56680 0.06680 0.50000 1.00000
  Si4 Si 0.43320 0.93320 0.50000 1.00000
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