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Y2ScMn2

Alexandria ALEX

Alex-ID: agm003015502 · Space group: P4/mbm (#127)

Basic Information

Formula
Y2ScMn2
Alex-ID
agm003015502
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
227.57
ų
Cell a
7.4147
Å
Cell b
7.4147
Å
Cell c
4.1392
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2ScMn2
Y
4.00 · 40.0%
Sc
2.00 · 20.0%
Mn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2001
eV/atom
Formation energy
0.1166
eV/atom
Corrected total energy
-74.0275
eV
Raw total energy
-74.0274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
8.2022
Total magnetisation
8.7075
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Y ScMn2

Computed at

2017-11-06 12:09:05

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: agm003015502).

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 agm003015502
data_agm003015502
_cell_length_a     7.41472
_cell_length_b     7.41472
_cell_length_c     4.13922
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.56649
_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 0.16953 0.66953 0.50000 1.00000
  Y2 Y 0.66953 0.83047 0.50000 1.00000
  Y3 Y 0.83047 0.33047 0.50000 1.00000
  Y4 Y 0.33047 0.16953 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.37657 0.87657 0.00000 1.00000
  Mn2 Mn 0.87657 0.62343 0.00000 1.00000
  Mn3 Mn 0.62343 0.12343 0.00000 1.00000
  Mn4 Mn 0.12343 0.37657 0.00000 1.00000
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