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CaNdZn4

Alexandria ALEX

Alex-ID: agm014979593 · Space group: Imm2 (#44)

Basic Information

Formula
CaNdZn4
Alex-ID
agm014979593
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
129.13
ų
Cell a
5.7842
Å
Cell b
5.7842
Å
Cell c
5.7842
Å
α angle
133.36
°
β angle
100.73
°
γ angle
97.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNdZn4
Ca
1.00 · 16.7%
Nd
1.00 · 16.7%
Zn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.3243
eV/atom
Corrected total energy
-13.8332
eV
Raw total energy
-13.8332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_315_spg82

Decomposition

CaNdZn4

Computed at

2024-11-06 23:25:34.822639

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: agm014979593).

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 agm014979593
data_agm014979593
_cell_length_a     5.78418
_cell_length_b     5.78418
_cell_length_c     5.78418
_cell_angle_alpha  133.35700
_cell_angle_beta   100.72889
_cell_angle_gamma  97.31336
_cell_volume       129.13166
_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 0.03648 0.53648 0.50000 1.00000
  Nd1 Nd 0.45998 0.45998 0.00000 1.00000
  Zn1 Zn 0.47272 0.16660 0.30612 1.00000
  Zn2 Zn 0.04198 0.83517 0.20682 1.00000
  Zn3 Zn 0.62835 0.83517 0.79318 1.00000
  Zn4 Zn 0.86049 0.16660 0.69388 1.00000
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