Navigation

HEAS Data Platform · Materials Science Database

SrMo2

Alexandria ALEX

Alex-ID: agm005482920 · Space group: Cmcm (#63)

Basic Information

Formula
SrMo2
Alex-ID
agm005482920
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
134.30
ų
Cell a
7.8711
Å
Cell b
7.8711
Å
Cell c
3.2197
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMo2
Sr
2.00 · 33.3%
Mo
4.00 · 66.7%

Energy & Stability

Energy above hull
0.9617
eV/atom
Formation energy
0.9617
eV/atom
Corrected total energy
-40.9332
eV
Raw total energy
-40.9332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
6.7097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_87_spg63

Decomposition

Mo Sr

Computed at

2023-03-21 23:53:42.328902

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: agm005482920).

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 agm005482920
data_agm005482920
_cell_length_a     7.87107
_cell_length_b     7.87107
_cell_length_c     3.21965
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.67988
_cell_volume       134.29719
_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
  Sr1 Sr 0.10388 0.89612 0.75000 1.00000
  Sr2 Sr 0.89612 0.10388 0.25000 1.00000
  Mo1 Mo 0.41984 0.58016 0.75000 1.00000
  Mo2 Mo 0.58016 0.41984 0.25000 1.00000
  Mo3 Mo 0.70861 0.29139 0.75000 1.00000
  Mo4 Mo 0.29139 0.70861 0.25000 1.00000
Get direct link