Navigation

HEAS Data Platform · Materials Science Database

Pr2ErSi2

Alexandria ALEX

Alex-ID: agm014557352 · Space group: Immm (#71)

Basic Information

Formula
Pr2ErSi2
Alex-ID
agm014557352
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
129.06
ų
Cell a
6.0425
Å
Cell b
6.0425
Å
Cell c
6.3224
Å
α angle
58.48
°
β angle
121.52
°
γ angle
137.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2ErSi2
Pr
2.00 · 40.0%
Er
1.00 · 20.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0441
eV/atom
Formation energy
-0.6346
eV/atom
Corrected total energy
-28.1499
eV
Raw total energy
-28.1499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8804
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Pr2ErSi2

Computed at

2025-04-16 18:01:56

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: agm014557352).

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 agm014557352
data_agm014557352
_cell_length_a     6.04248
_cell_length_b     6.04248
_cell_length_c     6.32244
_cell_angle_alpha  58.47622
_cell_angle_beta   121.52378
_cell_angle_gamma  137.51770
_cell_volume       129.06247
_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 0.70478 0.29522 0.20500 1.00000
  Pr2 Pr 0.29522 0.70478 0.79500 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.99986 0.00014 0.19623 1.00000
  Si2 Si 0.00014 0.99986 0.80377 1.00000
Get direct link