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ScZnTc

Alexandria ALEX

Alex-ID: agm002017769 · Space group: P2_1/m (#11)

Basic Information

Formula
ScZnTc
Alex-ID
agm002017769
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
102.74
ų
Cell a
4.9742
Å
Cell b
4.4578
Å
Cell c
5.1235
Å
α angle
90.00
°
β angle
115.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScZnTc
Sc
2.00 · 33.3%
Zn
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1530
eV/atom
Formation energy
-0.1790
eV/atom
Corrected total energy
-37.0252
eV
Raw total energy
-37.0252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
3.6845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_132_spg40

Decomposition

ScZn2 ScTc2

Computed at

2021-11-13 05:24:00.718310

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: agm002017769).

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 agm002017769
data_agm002017769
_cell_length_a     4.97422
_cell_length_b     4.45776
_cell_length_c     5.12355
_cell_angle_alpha  90.00000
_cell_angle_beta   115.26860
_cell_angle_gamma  90.00000
_cell_volume       102.73846
_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 0.96216 0.25000 0.27972 1.00000
  Sc2 Sc 0.03784 0.75000 0.72028 1.00000
  Zn1 Zn 0.34992 0.25000 0.01758 1.00000
  Zn2 Zn 0.65008 0.75000 0.98242 1.00000
  Tc1 Tc 0.56542 0.25000 0.61852 1.00000
  Tc2 Tc 0.43458 0.75000 0.38148 1.00000
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