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Ca4ErPd2

Alexandria ALEX

Alex-ID: agm017709814 · Space group: C2/m (#12)

Basic Information

Formula
Ca4ErPd2
Alex-ID
agm017709814
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.71
ų
Cell a
6.6417
Å
Cell b
6.6417
Å
Cell c
8.9913
Å
α angle
66.59
°
β angle
113.41
°
γ angle
145.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4ErPd2
Ca
4.00 · 57.1%
Er
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.4975
eV/atom
Corrected total energy
-26.4395
eV
Raw total energy
-26.4395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_234_spg8

Decomposition

Ca3Pd ErPd Ca

Computed at

2025-06-09 10:20:32

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: agm017709814).

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 agm017709814
data_agm017709814
_cell_length_a     6.64165
_cell_length_b     6.64165
_cell_length_c     8.99130
_cell_angle_alpha  66.59132
_cell_angle_beta   113.40868
_cell_angle_gamma  145.41734
_cell_volume       204.70621
_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 0.87857 0.12143 0.06865 1.00000
  Ca2 Ca 0.12143 0.87857 0.93135 1.00000
  Ca3 Ca 0.66552 0.33448 0.31739 1.00000
  Ca4 Ca 0.33448 0.66552 0.68261 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.33906 0.66094 0.29529 1.00000
  Pd2 Pd 0.66094 0.33906 0.70471 1.00000
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