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ZrScTc

Alexandria ALEX

Alex-ID: agm002017883 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
ZrScTc
Alex-ID
agm002017883
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.85
ų
Cell a
6.6375
Å
Cell b
3.3261
Å
Cell c
11.4047
Å
α angle
90.00
°
β angle
106.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrScTc
Zr
4.00 · 33.3%
Sc
4.00 · 33.3%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.2280
eV/atom
Corrected total energy
-103.7191
eV
Raw total energy
-103.7191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0638
eV
DOS at Fermi level
10.0707
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC_4644_spg12

Decomposition

Zr5Tc4 Zr2Tc Sc3Tc

Computed at

2021-11-13 05:35:56.166464

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: agm002017883).

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 agm002017883
data_agm002017883
_cell_length_a     6.63747
_cell_length_b     3.32612
_cell_length_c     11.40470
_cell_angle_alpha  90.00000
_cell_angle_beta   106.94447
_cell_angle_gamma  90.00000
_cell_volume       240.85114
_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 0.67929 0.00000 0.36173 1.00000
  Zr2 Zr 0.32071 0.00000 0.63827 1.00000
  Zr3 Zr 0.67929 0.50000 0.86173 1.00000
  Zr4 Zr 0.32071 0.50000 0.13827 1.00000
  Sc1 Sc 0.18126 0.00000 0.35849 1.00000
  Sc2 Sc 0.81874 0.00000 0.64151 1.00000
  Sc3 Sc 0.18126 0.50000 0.85849 1.00000
  Sc4 Sc 0.81874 0.50000 0.14151 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.50000 0.50000 1.00000
  Tc3 Tc 0.50000 0.50000 0.50000 1.00000
  Tc4 Tc 0.50000 0.00000 0.00000 1.00000
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