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Ca2Nd2CuPd4

Alexandria ALEX

Alex-ID: agm004567976 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Nd2CuPd4
Alex-ID
agm004567976
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
209.34
ų
Cell a
6.5290
Å
Cell b
6.5290
Å
Cell c
6.5290
Å
α angle
99.32
°
β angle
114.77
°
γ angle
114.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Nd2CuPd4
Ca
2.00 · 22.2%
Nd
2.00 · 22.2%
Cu
1.00 · 11.1%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2882
eV/atom
Formation energy
-0.3880
eV/atom
Corrected total energy
-41.9719
eV
Raw total energy
-41.9719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

CaNdPd2 CaCuPd NdPd

Computed at

2022-06-19 10:34:18.229356

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: agm004567976).

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 agm004567976
data_agm004567976
_cell_length_a     6.52901
_cell_length_b     6.52901
_cell_length_c     6.52901
_cell_angle_alpha  99.31841
_cell_angle_beta   114.77397
_cell_angle_gamma  114.77397
_cell_volume       209.33746
_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 0.50000 0.75000 0.25000 1.00000
  Ca2 Ca 0.50000 0.25000 0.75000 1.00000
  Nd1 Nd 1.00000 0.69562 0.69562 1.00000
  Nd2 Nd 0.00000 0.30438 0.30438 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.74501 0.25499 1.00000
  Pd2 Pd 0.49002 0.74501 0.74501 1.00000
  Pd3 Pd 0.00000 0.25499 0.74501 1.00000
  Pd4 Pd 0.50998 0.25499 0.25499 1.00000
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