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Y3Sc9(FeAs2)2

Alexandria ALEX

Alex-ID: agm016506972 · Space group: Pm (#6)

Basic Information

Formula
Y3Sc9(FeAs2)2
Alex-ID
agm016506972
Elements
4
Sites
18
Space group
Pm (#6)
Crystal system
monoclinic
Volume
377.30
ų
Cell a
7.4308
Å
Cell b
3.9319
Å
Cell c
12.9136
Å
α angle
90.00
°
β angle
89.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Sc9(FeAs2)2
Y
3.00 · 16.7%
Sc
9.00 · 50.0%
Fe
2.00 · 11.1%
As
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.7305
eV/atom
Corrected total energy
-125.0456
eV
Raw total energy
-125.0456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.1876
Total magnetisation
0.4902
μB

Additional Information

Prototype ID

A2B3C4D9_2_spg6

Decomposition

Sc3Fe Sc6FeAs2 ScFe2 YScAs

Computed at

2025-03-02 03:15:20

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: agm016506972).

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 agm016506972
data_agm016506972
_cell_length_a     7.43085
_cell_length_b     3.93189
_cell_length_c     12.91357
_cell_angle_alpha  90.00000
_cell_angle_beta   89.84025
_cell_angle_gamma  90.00000
_cell_volume       377.29759
_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
  Y1 Y 0.91002 0.50000 0.50241 1.00000
  Y2 Y 0.40688 0.50000 0.99926 1.00000
  Y3 Y 0.79820 0.50000 0.20449 1.00000
  Sc1 Sc 0.30389 0.50000 0.70120 1.00000
  Sc2 Sc 0.29932 0.50000 0.30025 1.00000
  Sc3 Sc 0.80324 0.50000 0.79792 1.00000
  Sc4 Sc 0.76166 0.00000 0.99663 1.00000
  Sc5 Sc 0.26096 0.00000 0.50225 1.00000
  Sc6 Sc 0.61346 0.00000 0.38520 1.00000
  Sc7 Sc 0.12003 0.00000 0.87799 1.00000
  Sc8 Sc 0.11634 0.00000 0.11531 1.00000
  Sc9 Sc 0.61739 0.00000 0.61952 1.00000
  Fe1 Fe 0.99082 0.50000 0.99138 1.00000
  Fe2 Fe 0.48670 0.50000 0.50188 1.00000
  As1 As 0.01035 0.00000 0.33242 1.00000
  As2 As 0.50450 0.00000 0.82804 1.00000
  As3 As 0.49277 0.00000 0.17235 1.00000
  As4 As 0.00366 0.00000 0.67150 1.00000
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