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Y3ScInFe

Alexandria ALEX

Alex-ID: agm020013873 · Space group: Immm (#71)

Basic Information

Formula
Y3ScInFe
Alex-ID
agm020013873
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
301.37
ų
Cell a
8.7829
Å
Cell b
8.7829
Å
Cell c
7.1442
Å
α angle
66.02
°
β angle
113.98
°
γ angle
142.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ScInFe
Y
6.00 · 50.0%
Sc
2.00 · 16.7%
In
2.00 · 16.7%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.2528
eV/atom
Corrected total energy
-76.9391
eV
Raw total energy
-76.9391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
8.8199
Total magnetisation
0.0201
μB

Additional Information

Prototype ID

ABCD3_309_spg2

Decomposition

Y2In Sc3Fe ScFe2 Y

Computed at

2025-02-03 03:29:28

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: agm020013873).

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 agm020013873
data_agm020013873
_cell_length_a     8.78287
_cell_length_b     8.78287
_cell_length_c     7.14422
_cell_angle_alpha  66.02237
_cell_angle_beta   113.97763
_cell_angle_gamma  142.74579
_cell_volume       301.37432
_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 0.32771 0.67229 0.32665 1.00000
  Y2 Y 0.11995 0.88005 0.87933 1.00000
  Y3 Y 0.12067 0.87933 0.36257 1.00000
  Y4 Y 0.87933 0.12067 0.63743 1.00000
  Y5 Y 0.88005 0.11995 0.12067 1.00000
  Y6 Y 0.67229 0.32771 0.67335 1.00000
  Sc1 Sc 0.49964 0.50036 0.77880 1.00000
  Sc2 Sc 0.50036 0.49964 0.22120 1.00000
  In1 In 0.30974 0.69026 0.81001 1.00000
  In2 In 0.69026 0.30974 0.18999 1.00000
  Fe1 Fe 0.79216 0.79216 0.50000 1.00000
  Fe2 Fe 0.20784 0.20784 0.50000 1.00000
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