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Be(CuPd)2

Alexandria ALEX

Alex-ID: agm005926164 · Space group: I4/mmm (#139)

Basic Information

Formula
Be(CuPd)2
Alex-ID
agm005926164
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
62.26
ų
Cell a
2.7859
Å
Cell b
2.7859
Å
Cell c
8.2605
Å
α angle
99.71
°
β angle
99.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(CuPd)2
Be
1.00 · 20.0%
Cu
2.00 · 40.0%
Pd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.3005
eV/atom
Corrected total energy
-23.9345
eV
Raw total energy
-23.9345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
1.1309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_310_spg139

Decomposition

BeCuPd2 Cu

Computed at

2023-08-03 10:14:32.523133

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: agm005926164).

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 agm005926164
data_agm005926164
_cell_length_a     2.78591
_cell_length_b     2.78591
_cell_length_c     8.26048
_cell_angle_alpha  99.70809
_cell_angle_beta   99.70809
_cell_angle_gamma  90.00000
_cell_volume       62.26213
_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
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.79819 0.79819 0.59638 1.00000
  Cu2 Cu 0.20181 0.20181 0.40362 1.00000
  Pd1 Pd 0.58825 0.58825 0.17651 1.00000
  Pd2 Pd 0.41175 0.41175 0.82349 1.00000
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