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Ca2La2PrPd2

Alexandria ALEX

Alex-ID: agm017752324 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca2La2PrPd2
Alex-ID
agm017752324
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.50
ų
Cell a
6.6687
Å
Cell b
6.6687
Å
Cell c
9.5370
Å
α angle
66.37
°
β angle
113.63
°
γ angle
145.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2La2PrPd2
Ca
2.00 · 28.6%
La
2.00 · 28.6%
Pr
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.4703
eV/atom
Corrected total energy
-32.3209
eV
Raw total energy
-32.3209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_15_spg12

Decomposition

La7Pd3 LaPd Ca5Pd2 Pr

Computed at

2025-04-17 14:25:23

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: agm017752324).

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 agm017752324
data_agm017752324
_cell_length_a     6.66873
_cell_length_b     6.66873
_cell_length_c     9.53698
_cell_angle_alpha  66.36658
_cell_angle_beta   113.63342
_cell_angle_gamma  145.78443
_cell_volume       216.49764
_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 0.11855 0.88145 0.43285 1.00000
  Ca2 Ca 0.88145 0.11855 0.56715 1.00000
  La1 La 0.32836 0.67164 0.17833 1.00000
  La2 La 0.67164 0.32836 0.82167 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.67203 0.32797 0.22521 1.00000
  Pd2 Pd 0.32797 0.67203 0.77479 1.00000
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