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Y3ScCd4

Alexandria ALEX

Alex-ID: agm048192591 · Space group: Pmmm (#47)

Basic Information

Formula
Y3ScCd4
Alex-ID
agm048192591
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
202.78
ų
Cell a
3.7365
Å
Cell b
5.2082
Å
Cell c
10.4204
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ScCd4
Y
3.00 · 37.5%
Sc
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-0.3231
eV/atom
Corrected total energy
-32.0001
eV
Raw total energy
-32.0001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
8.0967
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

ScCd YCd

Computed at

2025-03-23 07:43:17

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: agm048192591).

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 agm048192591
data_agm048192591
_cell_length_a     3.73649
_cell_length_b     5.20816
_cell_length_c     10.42044
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.78441
_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 0.00000 0.00000 0.74772 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.25228 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.26124 1.00000
  Cd3 Cd 0.50000 0.00000 0.50000 1.00000
  Cd4 Cd 0.50000 0.50000 0.73876 1.00000
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