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Ca4Nd2Zn

Alexandria ALEX

Alex-ID: agm017375032 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca4Nd2Zn
Alex-ID
agm017375032
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
251.99
ų
Cell a
17.7113
Å
Cell b
17.7113
Å
Cell c
17.7113
Å
α angle
167.70
°
β angle
167.70
°
γ angle
17.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Nd2Zn
Ca
4.00 · 57.1%
Nd
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-0.0606
eV/atom
Corrected total energy
-19.2551
eV
Raw total energy
-19.2551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
9.3851
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C4_2510_spg71

Decomposition

Nd2Zn Ca

Computed at

2025-04-30 19:56:41

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: agm017375032).

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 agm017375032
data_agm017375032
_cell_length_a     17.71128
_cell_length_b     17.71128
_cell_length_c     17.71128
_cell_angle_alpha  167.70307
_cell_angle_beta   167.70307
_cell_angle_gamma  17.42419
_cell_volume       251.99374
_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 0.70966 0.70966 0.00000 1.00000
  Ca2 Ca 0.29034 0.29034 0.00000 1.00000
  Ca3 Ca 0.87163 0.87163 0.00000 1.00000
  Ca4 Ca 0.12837 0.12837 0.00000 1.00000
  Nd1 Nd 0.54865 0.54865 0.00000 1.00000
  Nd2 Nd 0.45135 0.45135 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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