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PrEr2As3

Alexandria ALEX

Alex-ID: agm005654099 · Space group: Immm (#71)

Basic Information

Formula
PrEr2As3
Alex-ID
agm005654099
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
152.93
ų
Cell a
4.1597
Å
Cell b
5.8965
Å
Cell c
7.2035
Å
α angle
114.16
°
β angle
106.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr2As3
Pr
1.00 · 16.7%
Er
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-1.4919
eV/atom
Corrected total energy
-36.8094
eV
Raw total energy
-36.8094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0905
eV
DOS at Fermi level
0.8621
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

ErAs PrAs

Computed at

2023-08-07 04:40:26.388875

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: agm005654099).

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 agm005654099
data_agm005654099
_cell_length_a     4.15971
_cell_length_b     5.89646
_cell_length_c     7.20355
_cell_angle_alpha  114.15926
_cell_angle_beta   106.78172
_cell_angle_gamma  90.00000
_cell_volume       152.92536
_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
  Er1 Er 0.66550 0.16550 0.33099 1.00000
  Er2 Er 0.33450 0.83450 0.66901 1.00000
  As1 As 0.32599 0.32599 0.65198 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.67401 0.67401 0.34802 1.00000
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