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Zr2Sc6Pa

Alexandria ALEX

Alex-ID: agm005771654 · Space group: C2/c (#15)

Basic Information

Formula
Zr2Sc6Pa
Alex-ID
agm005771654
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
441.70
ų
Cell a
5.9008
Å
Cell b
8.6549
Å
Cell c
8.6549
Å
α angle
89.51
°
β angle
88.50
°
γ angle
88.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Sc6Pa
Zr
4.00 · 22.2%
Sc
12.00 · 66.7%
Pa
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1372
eV/atom
Formation energy
0.1207
eV/atom
Corrected total energy
-126.9951
eV
Raw total energy
-126.9951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
26.9260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2214_spg15

Decomposition

ZrSc2 Sc Pa

Computed at

2023-07-09 13:52:20.670185

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: agm005771654).

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 agm005771654
data_agm005771654
_cell_length_a     5.90078
_cell_length_b     8.65493
_cell_length_c     8.65493
_cell_angle_alpha  89.50686
_cell_angle_beta   88.50380
_cell_angle_gamma  88.50380
_cell_volume       441.69983
_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 0.56331 0.72574 0.85008 1.00000
  Zr2 Zr 0.93669 0.14992 0.27426 1.00000
  Zr3 Zr 0.43669 0.27426 0.14992 1.00000
  Zr4 Zr 0.06331 0.85008 0.72574 1.00000
  Sc1 Sc 0.92189 0.53021 0.66782 1.00000
  Sc2 Sc 0.57811 0.33218 0.46979 1.00000
  Sc3 Sc 0.07811 0.46979 0.33218 1.00000
  Sc4 Sc 0.42189 0.66782 0.53021 1.00000
  Sc5 Sc 0.89555 0.81131 0.39962 1.00000
  Sc6 Sc 0.60445 0.60038 0.18869 1.00000
  Sc7 Sc 0.10445 0.18869 0.60038 1.00000
  Sc8 Sc 0.39555 0.39962 0.81131 1.00000
  Sc9 Sc 0.12212 0.68485 0.03978 1.00000
  Sc10 Sc 0.37788 0.96022 0.31515 1.00000
  Sc11 Sc 0.87788 0.31515 0.96022 1.00000
  Sc12 Sc 0.62212 0.03978 0.68485 1.00000
  Pa1 Pa 0.25000 0.05289 0.94711 1.00000
  Pa2 Pa 0.75000 0.94711 0.05289 1.00000
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