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Ce2CuSi2Pd

Alexandria ALEX

Alex-ID: agm064698339 · Space group: Pmma (#51)

Basic Information

Formula
Ce2CuSi2Pd
Alex-ID
agm064698339
Elements
4
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
243.93
ų
Cell a
4.2265
Å
Cell b
7.3547
Å
Cell c
7.8471
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2CuSi2Pd
Ce
4.00 · 33.3%
Cu
2.00 · 16.7%
Si
4.00 · 33.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.7093
eV/atom
Corrected total energy
-72.6445
eV
Raw total energy
-72.6445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
16.4443
Total magnetisation
2.2334
μB

Additional Information

Prototype ID

ABC2D2_282_spg26

Decomposition

CeCuSi CeSiPd

Computed at

2025-01-29 08:26:45

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: agm064698339).

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 agm064698339
data_agm064698339
_cell_length_a     4.22655
_cell_length_b     7.35475
_cell_length_c     7.84710
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.92866
_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
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.33265 0.25000 1.00000
  Cu2 Cu 0.50000 0.66735 0.75000 1.00000
  Si1 Si 0.00000 0.17509 0.25000 1.00000
  Si2 Si 0.00000 0.82491 0.75000 1.00000
  Si3 Si 0.50000 0.34102 0.75000 1.00000
  Si4 Si 0.50000 0.65898 0.25000 1.00000
  Pd1 Pd 0.00000 0.16277 0.75000 1.00000
  Pd2 Pd 0.00000 0.83723 0.25000 1.00000
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