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Zr2ScTe4

Alexandria ALEX

Alex-ID: agm003454134 · Space group: C2/m (#12)

Basic Information

Formula
Zr2ScTe4
Alex-ID
agm003454134
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.09
ų
Cell a
3.9645
Å
Cell b
7.1760
Å
Cell c
8.0394
Å
α angle
117.39
°
β angle
104.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2ScTe4
Zr
2.00 · 28.6%
Sc
1.00 · 14.3%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-1.0222
eV/atom
Corrected total energy
-43.1497
eV
Raw total energy
-43.1497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Zr3Te4 Sc3Te4

Computed at

2022-02-19 14:36:58.130012

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: agm003454134).

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 agm003454134
data_agm003454134
_cell_length_a     3.96451
_cell_length_b     7.17600
_cell_length_c     8.03940
_cell_angle_alpha  117.38753
_cell_angle_beta   104.27450
_cell_angle_gamma  90.00000
_cell_volume       195.09288
_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 0.74938 0.79523 0.49877 1.00000
  Zr2 Zr 0.25062 0.20477 0.50123 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.89332 0.23730 0.78664 1.00000
  Te2 Te 0.10668 0.76270 0.21336 1.00000
  Te3 Te 0.63348 0.30364 0.26695 1.00000
  Te4 Te 0.36652 0.69636 0.73305 1.00000
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