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ZrSc(PaTc2)2

Alexandria ALEX

Alex-ID: agm033504971 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
ZrSc(PaTc2)2
Alex-ID
agm033504971
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
151.16
ų
Cell a
8.3312
Å
Cell b
8.3312
Å
Cell c
8.3312
Å
α angle
32.82
°
β angle
32.82
°
γ angle
32.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc(PaTc2)2
Zr
1.00 · 12.5%
Sc
1.00 · 12.5%
Pa
2.00 · 25.0%
Tc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.3314
eV/atom
Corrected total energy
-77.9922
eV
Raw total energy
-77.9922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Zr3PaTc4 Sc2PaTc3 PaTc

Computed at

2024-12-29 23:38:18

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: agm033504971).

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 agm033504971
data_agm033504971
_cell_length_a     8.33124
_cell_length_b     8.33124
_cell_length_c     8.33124
_cell_angle_alpha  32.82384
_cell_angle_beta   32.82384
_cell_angle_gamma  32.82384
_cell_volume       151.16240
_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 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.25156 0.25156 0.25156 1.00000
  Pa2 Pa 0.74844 0.74844 0.74844 1.00000
  Tc1 Tc 0.62153 0.62153 0.62153 1.00000
  Tc2 Tc 0.12596 0.12596 0.12596 1.00000
  Tc3 Tc 0.87404 0.87404 0.87404 1.00000
  Tc4 Tc 0.37847 0.37847 0.37847 1.00000
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