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HEAS Data Platform · Materials Science Database

Pr4Er3Sc

Alexandria ALEX

Alex-ID: agm005995665 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Pr4Er3Sc
Alex-ID
agm005995665
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
262.05
ų
Cell a
3.4971
Å
Cell b
11.5199
Å
Cell c
8.8627
Å
α angle
130.54
°
β angle
101.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Er3Sc
Pr
4.00 · 50.0%
Sc
1.00 · 12.5%
Er
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
0.1314
eV/atom
Corrected total energy
-38.1048
eV
Raw total energy
-38.1048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
12.3623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_380_spg71

Decomposition

Pr2Er7 Pr Sc

Computed at

2023-10-05 08:50:06.291796

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: agm005995665).

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 agm005995665
data_agm005995665
_cell_length_a     3.49707
_cell_length_b     11.51987
_cell_length_c     8.86269
_cell_angle_alpha  130.53510
_cell_angle_beta   101.37862
_cell_angle_gamma  90.00000
_cell_volume       262.05120
_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 0.63180 0.37690 0.26361 1.00000
  Pr2 Pr 0.36820 0.62310 0.73639 1.00000
  Pr3 Pr 0.36822 0.11332 0.73644 1.00000
  Pr4 Pr 0.63178 0.88668 0.26356 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.76372 0.76373 0.52744 1.00000
  Er3 Er 0.23628 0.23627 0.47256 1.00000
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