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ZrSc5(InPd)2

Alexandria ALEX

Alex-ID: agm005143149 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
ZrSc5(InPd)2
Alex-ID
agm005143149
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
449.91
ų
Cell a
3.3790
Å
Cell b
11.5391
Å
Cell c
11.5391
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc5(InPd)2
Zr
2.00 · 10.0%
Sc
10.00 · 50.0%
In
4.00 · 20.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2362
eV/atom
Formation energy
-0.3327
eV/atom
Corrected total energy
-118.9155
eV
Raw total energy
-118.9155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
18.7898
Total magnetisation
0.0119
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Sc2Pd Zr3In Sc2In Sc5(In2Pd)2

Computed at

2022-07-15 04:29:09.232594

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: agm005143149).

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 agm005143149
data_agm005143149
_cell_length_a     3.37896
_cell_length_b     11.53910
_cell_length_c     11.53910
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       449.91181
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.50000 0.20843 0.05261 1.00000
  Sc2 Sc 0.50000 0.79157 0.94739 1.00000
  Sc3 Sc 0.50000 0.05261 0.79157 1.00000
  Sc4 Sc 0.50000 0.70843 0.44739 1.00000
  Sc5 Sc 0.50000 0.94739 0.20843 1.00000
  Sc6 Sc 0.50000 0.29157 0.55261 1.00000
  Sc7 Sc 0.50000 0.55261 0.70843 1.00000
  Sc8 Sc 0.50000 0.44739 0.29157 1.00000
  Sc9 Sc 0.50000 0.50000 0.00000 1.00000
  Sc10 Sc 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.68143 0.18143 1.00000
  In2 In 0.00000 0.31857 0.81857 1.00000
  In3 In 0.00000 0.18143 0.31857 1.00000
  In4 In 0.00000 0.81857 0.68143 1.00000
  Pd1 Pd 0.00000 0.12962 0.62962 1.00000
  Pd2 Pd 0.00000 0.87038 0.37038 1.00000
  Pd3 Pd 0.00000 0.62962 0.87038 1.00000
  Pd4 Pd 0.00000 0.37038 0.12962 1.00000
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