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Pr3ErSi4

Alexandria ALEX

Alex-ID: agm003550167 · Space group: Immm (#71)

Basic Information

Formula
Pr3ErSi4
Alex-ID
agm003550167
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
214.92
ų
Cell a
4.2606
Å
Cell b
6.2738
Å
Cell c
8.8900
Å
α angle
110.67
°
β angle
103.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3ErSi4
Pr
3.00 · 37.5%
Er
1.00 · 12.5%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2125
eV/atom
Formation energy
-0.5490
eV/atom
Corrected total energy
-44.9986
eV
Raw total energy
-44.9986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
7.4940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

ErSi PrSi

Computed at

2022-03-23 02:39:24.583590

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: agm003550167).

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 agm003550167
data_agm003550167
_cell_length_a     4.26062
_cell_length_b     6.27381
_cell_length_c     8.89003
_cell_angle_alpha  110.66513
_cell_angle_beta   103.86986
_cell_angle_gamma  89.99987
_cell_volume       214.92266
_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
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.19334 0.19332 0.38674 1.00000
  Pr3 Pr 0.80666 0.80668 0.61326 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.37109 0.55681 0.74208 1.00000
  Si2 Si 0.62891 0.44319 0.25792 1.00000
  Si3 Si 0.62900 0.81465 0.25792 1.00000
  Si4 Si 0.37100 0.18535 0.74208 1.00000
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