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Zr3Zn4

Alexandria ALEX

Alex-ID: agm005488232 · Space group: Cm (#8)

Basic Information

Formula
Zr3Zn4
Alex-ID
agm005488232
Elements
2
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
130.09
ų
Cell a
5.9355
Å
Cell b
5.9355
Å
Cell c
7.2260
Å
α angle
76.15
°
β angle
76.15
°
γ angle
31.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Zn4
Zr
3.00 · 42.9%
Zn
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1520
eV/atom
Formation energy
-0.1299
eV/atom
Corrected total energy
-31.6666
eV
Raw total energy
-31.6666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1670
eV
DOS at Fermi level
5.0207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_135_spg8

Decomposition

ZrZn ZrZn2

Computed at

2023-03-18 03:14:41.941114

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: agm005488232).

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 agm005488232
data_agm005488232
_cell_length_a     5.93546
_cell_length_b     5.93546
_cell_length_c     7.22603
_cell_angle_alpha  76.15171
_cell_angle_beta   76.15171
_cell_angle_gamma  31.84588
_cell_volume       130.09354
_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
  Zr1 Zr 0.14285 0.14285 0.57144 1.00000
  Zr2 Zr 0.55433 0.55433 0.27063 1.00000
  Zr3 Zr 0.29389 0.29389 0.14877 1.00000
  Zn1 Zn 0.00989 0.00989 0.96076 1.00000
  Zn2 Zn 0.72241 0.72241 0.86101 1.00000
  Zn3 Zn 0.41957 0.41957 0.71774 1.00000
  Zn4 Zn 0.85706 0.85706 0.46965 1.00000
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