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Ca2Pr2NdPd2

Alexandria ALEX

Alex-ID: agm017172518 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Pr2NdPd2
Alex-ID
agm017172518
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.22
ų
Cell a
6.7815
Å
Cell b
6.7815
Å
Cell c
9.3627
Å
α angle
63.98
°
β angle
116.02
°
γ angle
145.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr2NdPd2
Ca
2.00 · 28.6%
Pr
2.00 · 28.6%
Nd
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.4447
eV/atom
Corrected total energy
-31.8429
eV
Raw total energy
-31.8429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

Pr7Pd3 Ca5Pd2 Pr NdPd

Computed at

2025-06-09 00:25:33

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: agm017172518).

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 agm017172518
data_agm017172518
_cell_length_a     6.78154
_cell_length_b     6.78154
_cell_length_c     9.36274
_cell_angle_alpha  63.97520
_cell_angle_beta   116.02480
_cell_angle_gamma  145.94744
_cell_volume       214.22498
_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 0.33461 0.66539 0.18883 1.00000
  Ca2 Ca 0.66539 0.33461 0.81117 1.00000
  Pr1 Pr 0.11836 0.88164 0.44023 1.00000
  Pr2 Pr 0.88164 0.11836 0.55977 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66622 0.33378 0.23803 1.00000
  Pd2 Pd 0.33378 0.66622 0.76197 1.00000
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