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Zr(CuSn2)4

Alexandria ALEX

Alex-ID: agm097899669 · Space group: Pm (#6)

Basic Information

Formula
Zr(CuSn2)4
Alex-ID
agm097899669
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
291.96
ų
Cell a
4.1541
Å
Cell b
9.6156
Å
Cell c
8.2793
Å
α angle
118.02
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(CuSn2)4
Zr
1.00 · 7.7%
Cu
4.00 · 30.8%
Sn
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
0.0194
eV/atom
Corrected total energy
-56.9588
eV
Raw total energy
-56.9588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
6.5296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1597_spg6

Decomposition

Sn Cu ZrSn2

Computed at

2025-06-21 08:36:25

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: agm097899669).

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 agm097899669
data_agm097899669
_cell_length_a     4.15415
_cell_length_b     9.61562
_cell_length_c     8.27929
_cell_angle_alpha  118.01697
_cell_angle_beta   90.00472
_cell_angle_gamma  89.99353
_cell_volume       291.95705
_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 0.61540 0.96756 0.97259 1.00000
  Cu1 Cu 0.11545 0.14115 0.23418 1.00000
  Cu2 Cu 0.11558 0.20529 0.57929 1.00000
  Cu3 Cu 0.11515 0.44869 0.92139 1.00000
  Cu4 Cu 0.11539 0.43381 0.47652 1.00000
  Sn1 Sn 0.61558 0.03689 0.36145 1.00000
  Sn2 Sn 0.11531 0.14642 0.87094 1.00000
  Sn3 Sn 0.11539 0.61529 0.29998 1.00000
  Sn4 Sn 0.11537 0.71267 0.76517 1.00000
  Sn5 Sn 0.61538 0.33446 0.22208 1.00000
  Sn6 Sn 0.61545 0.40220 0.66856 1.00000
  Sn7 Sn 0.61533 0.68095 0.04711 1.00000
  Sn8 Sn 0.61521 0.87462 0.58074 1.00000
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