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Ca2CePd4

Alexandria ALEX

Alex-ID: agm006067945 · Space group: C2/m (#12)

Basic Information

Formula
Ca2CePd4
Alex-ID
agm006067945
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.14
ų
Cell a
4.6946
Å
Cell b
6.6085
Å
Cell c
5.7303
Å
α angle
107.47
°
β angle
114.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CePd4
Ca
2.00 · 28.6%
Pd
4.00 · 57.1%
Ce
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-0.6148
eV/atom
Corrected total energy
-35.0126
eV
Raw total energy
-35.0126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
5.9804
Total magnetisation
0.3994
μB

Additional Information

Prototype ID

AB2C4_2677_spg12

Decomposition

CePd Ca3Pd2 CePd3

Computed at

2023-09-03 10:16:30

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: agm006067945).

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 agm006067945
data_agm006067945
_cell_length_a     4.69457
_cell_length_b     6.60848
_cell_length_c     5.73027
_cell_angle_alpha  107.47463
_cell_angle_beta   114.18170
_cell_angle_gamma  89.99957
_cell_volume       153.13858
_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
  Ca1 Ca 0.64109 0.71977 0.28219 1.00000
  Ca2 Ca 0.35891 0.28023 0.71781 1.00000
  Pd1 Pd 0.34604 0.80001 0.69208 1.00000
  Pd2 Pd 0.88928 0.57111 0.77856 1.00000
  Pd3 Pd 0.65396 0.19999 0.30792 1.00000
  Pd4 Pd 0.11072 0.42889 0.22144 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
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