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PrBe2CuAu5

Alexandria ALEX

Alex-ID: agm005170895 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PrBe2CuAu5
Alex-ID
agm005170895
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
158.15
ų
Cell a
4.6824
Å
Cell b
4.6824
Å
Cell c
7.2131
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrBe2CuAu5
Pr
1.00 · 11.1%
Be
2.00 · 22.2%
Cu
1.00 · 11.1%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1667
eV/atom
Formation energy
-0.2202
eV/atom
Corrected total energy
-34.7650
eV
Raw total energy
-34.7649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

Be4CuAu BeCuAu Be3Au5 Pr14Au51

Computed at

2023-01-21 03:29:00.952031

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: agm005170895).

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 agm005170895
data_agm005170895
_cell_length_a     4.68240
_cell_length_b     4.68240
_cell_length_c     7.21309
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.14605
_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 0.00000 0.50000 1.00000
  Be1 Be 0.50000 0.50000 0.16565 1.00000
  Be2 Be 0.50000 0.50000 0.83435 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.50000 0.20124 1.00000
  Au2 Au 0.50000 0.00000 0.20124 1.00000
  Au3 Au 0.00000 0.50000 0.79876 1.00000
  Au4 Au 0.50000 0.00000 0.79876 1.00000
  Au5 Au 0.50000 0.50000 0.50000 1.00000
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