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Pr2ErGa3Au4

Alexandria ALEX

Alex-ID: agm004533296 · Space group: P-4m2 (#115)

Basic Information

Formula
Pr2ErGa3Au4
Alex-ID
agm004533296
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
225.56
ų
Cell a
4.4241
Å
Cell b
4.4241
Å
Cell c
11.5240
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2ErGa3Au4
Pr
2.00 · 20.0%
Er
1.00 · 10.0%
Ga
3.00 · 30.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
-0.6730
eV/atom
Corrected total energy
-43.0583
eV
Raw total energy
-43.0583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Pr2Ga5Au3 ErAu2 ErGaAu PrGaAu

Computed at

2022-06-21 05:19:57.107491

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: agm004533296).

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 agm004533296
data_agm004533296
_cell_length_a     4.42413
_cell_length_b     4.42413
_cell_length_c     11.52399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.55787
_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 0.50000 0.00000 0.21897 1.00000
  Pr2 Pr 0.00000 0.50000 0.78103 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.87427 1.00000
  Ga3 Ga 0.00000 0.50000 0.12573 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.50000 0.00000 0.65421 1.00000
  Au4 Au 0.00000 0.50000 0.34579 1.00000
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