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ScZn4Pt

Alexandria ALEX

Alex-ID: agm005779806 · Space group: P6/mmm (#191)

Basic Information

Formula
ScZn4Pt
Alex-ID
agm005779806
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
94.30
ų
Cell a
4.3630
Å
Cell b
4.3628
Å
Cell c
5.7202
Å
α angle
90.03
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScZn4Pt
Sc
1.00 · 16.7%
Zn
4.00 · 66.7%
Pt
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.4512
eV/atom
Corrected total energy
-20.2397
eV
Raw total energy
-20.2397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_144_spg191

Decomposition

ScZn6 Zn11Pt2 ScZnPt

Computed at

2023-08-05 03:51:24.701487

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: agm005779806).

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 agm005779806
data_agm005779806
_cell_length_a     4.36297
_cell_length_b     4.36282
_cell_length_c     5.72020
_cell_angle_alpha  90.03184
_cell_angle_beta   90.00435
_cell_angle_gamma  119.99893
_cell_volume       94.29641
_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
  Sc1 Sc 0.00404 0.49942 0.49830 1.00000
  Zn1 Zn 0.67050 0.83247 0.23108 1.00000
  Zn2 Zn 0.33750 0.16639 0.76501 1.00000
  Zn3 Zn 0.67083 0.83303 0.76497 1.00000
  Zn4 Zn 0.33716 0.16583 0.23111 1.00000
  Pt1 Pt 0.00404 0.49948 0.99838 1.00000
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