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SrY2Mo

Alexandria ALEX

Alex-ID: agm003979673 · Space group: Cm (#8)

Basic Information

Formula
SrY2Mo
Alex-ID
agm003979673
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
125.88
ų
Cell a
5.3775
Å
Cell b
5.3775
Å
Cell c
7.2489
Å
α angle
84.48
°
β angle
84.48
°
γ angle
37.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrY2Mo
Mo
1.00 · 25.0%
Sr
1.00 · 25.0%
Y
2.00 · 50.0%

Energy & Stability

Energy above hull
0.6076
eV/atom
Formation energy
0.6076
eV/atom
Corrected total energy
-23.0161
eV
Raw total energy
-23.0161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
3.7747
Total magnetisation
0.4181
μB

Additional Information

Prototype ID

ABC2_20_spg12

Decomposition

Sr Y Mo

Computed at

2023-02-27 03:29:54.431639

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: agm003979673).

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 agm003979673
data_agm003979673
_cell_length_a     5.37750
_cell_length_b     5.37750
_cell_length_c     7.24889
_cell_angle_alpha  84.48324
_cell_angle_beta   84.48324
_cell_angle_gamma  37.13179
_cell_volume       125.88471
_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
  Mo1 Mo 0.50105 0.50105 0.41046 1.00000
  Sr1 Sr 0.76478 0.76478 0.72236 1.00000
  Y1 Y 0.99541 0.99541 0.06611 1.00000
  Y2 Y 0.23876 0.23876 0.30107 1.00000
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