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Zr9Sc3(FeSb2)2

Alexandria ALEX

Alex-ID: agm016434397 · Space group: Pm (#6)

Basic Information

Formula
Zr9Sc3(FeSb2)2
Alex-ID
agm016434397
Elements
4
Sites
18
Space group
Pm (#6)
Crystal system
monoclinic
Volume
389.17
ų
Cell a
3.6757
Å
Cell b
7.7695
Å
Cell c
13.6288
Å
α angle
90.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr9Sc3(FeSb2)2
Zr
9.00 · 50.0%
Sc
3.00 · 16.7%
Fe
2.00 · 11.1%
Sb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.5302
eV/atom
Corrected total energy
-138.8867
eV
Raw total energy
-138.8867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3789
Total magnetisation
0.0040
μB

Additional Information

Prototype ID

A2B3C4D9_2_spg6

Decomposition

Zr6FeSb2 Zr3Fe Sc2Sb ZrFe2

Computed at

2024-09-21 23:11:46.089773

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: agm016434397).

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 agm016434397
data_agm016434397
_cell_length_a     3.67571
_cell_length_b     7.76948
_cell_length_c     13.62878
_cell_angle_alpha  90.85091
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       389.17303
_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 0.70078 0.69964 1.00000
  Zr2 Zr 0.50000 0.69250 0.30193 1.00000
  Zr3 Zr 0.50000 0.20426 0.80022 1.00000
  Zr4 Zr 0.00000 0.24179 0.99489 1.00000
  Zr5 Zr 0.00000 0.73592 0.50016 1.00000
  Zr6 Zr 0.00000 0.38178 0.37860 1.00000
  Zr7 Zr 0.00000 0.88731 0.88089 1.00000
  Zr8 Zr 0.00000 0.87952 0.11830 1.00000
  Zr9 Zr 0.00000 0.38214 0.62036 1.00000
  Sc1 Sc 0.50000 0.10003 0.50032 1.00000
  Sc2 Sc 0.50000 0.60933 0.00007 1.00000
  Sc3 Sc 0.50000 0.19291 0.19541 1.00000
  Fe1 Fe 0.50000 0.01253 0.01280 1.00000
  Fe2 Fe 0.50000 0.47718 0.49837 1.00000
  Sb1 Sb 0.00000 0.99457 0.33271 1.00000
  Sb2 Sb 0.00000 0.50707 0.83287 1.00000
  Sb3 Sb 0.00000 0.49914 0.16520 1.00000
  Sb4 Sb 0.00000 0.00103 0.66725 1.00000
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