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Ca2Nd(ZnCu)2

Alexandria ALEX

Alex-ID: agm024192227 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Nd(ZnCu)2
Alex-ID
agm024192227
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
175.75
ų
Cell a
10.9630
Å
Cell b
10.9630
Å
Cell c
10.9630
Å
α angle
22.95
°
β angle
22.95
°
γ angle
22.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Nd(ZnCu)2
Ca
2.00 · 28.6%
Nd
1.00 · 14.3%
Zn
2.00 · 28.6%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.2046
eV/atom
Corrected total energy
-21.0848
eV
Raw total energy
-21.0848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_75_spg12

Decomposition

CaCu NdZn2

Computed at

2025-04-30 07:58:10

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: agm024192227).

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 agm024192227
data_agm024192227
_cell_length_a     10.96296
_cell_length_b     10.96296
_cell_length_c     10.96296
_cell_angle_alpha  22.94586
_cell_angle_beta   22.94586
_cell_angle_gamma  22.94586
_cell_volume       175.75071
_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 0.88398 0.88398 0.88398 1.00000
  Ca2 Ca 0.11602 0.11602 0.11602 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.27460 0.27460 0.27460 1.00000
  Zn2 Zn 0.72540 0.72540 0.72540 1.00000
  Cu1 Cu 0.39183 0.39183 0.39183 1.00000
  Cu2 Cu 0.60817 0.60817 0.60817 1.00000
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