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ScZnTc

Alexandria ALEX

Alex-ID: agm002017765 · Space group: Cm (#8)

Basic Information

Formula
ScZnTc
Alex-ID
agm002017765
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
215.20
ų
Cell a
5.3012
Å
Cell b
4.2603
Å
Cell c
9.5623
Å
α angle
90.00
°
β angle
94.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScZnTc
Sc
4.00 · 33.3%
Zn
4.00 · 33.3%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1440
eV/atom
Formation energy
-0.1880
eV/atom
Corrected total energy
-74.1586
eV
Raw total energy
-74.1586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
9.4946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_533_spg63

Decomposition

ScZn2 ScTc2

Computed at

2021-11-13 05:26:36.450055

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: agm002017765).

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 agm002017765
data_agm002017765
_cell_length_a     5.30124
_cell_length_b     4.26033
_cell_length_c     9.56230
_cell_angle_alpha  90.00000
_cell_angle_beta   94.81655
_cell_angle_gamma  90.00000
_cell_volume       215.20210
_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 0.75513 0.00000 0.24858 1.00000
  Sc2 Sc 0.75513 0.50000 0.74858 1.00000
  Sc3 Sc 0.28103 0.00000 0.67510 1.00000
  Sc4 Sc 0.28103 0.50000 0.17510 1.00000
  Zn1 Zn 0.77548 0.00000 0.54476 1.00000
  Zn2 Zn 0.77548 0.50000 0.04476 1.00000
  Zn3 Zn 0.99719 0.00000 0.95032 1.00000
  Zn4 Zn 0.99719 0.50000 0.45032 1.00000
  Tc1 Tc 0.29332 0.00000 0.39313 1.00000
  Tc2 Tc 0.29332 0.50000 0.89313 1.00000
  Tc3 Tc 0.49988 0.00000 0.95070 1.00000
  Tc4 Tc 0.49988 0.50000 0.45070 1.00000
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