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SrMo2

Alexandria ALEX

Alex-ID: agm005482923 · Space group: C2/m (#12)

Basic Information

Formula
SrMo2
Alex-ID
agm005482923
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.63
ų
Cell a
5.4149
Å
Cell b
5.4149
Å
Cell c
9.1923
Å
α angle
69.90
°
β angle
69.90
°
γ angle
35.12
°

Composition

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

Energy & Stability

Energy above hull
0.6561
eV/atom
Formation energy
0.6561
eV/atom
Corrected total energy
-42.7666
eV
Raw total energy
-42.7666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0324
eV
DOS at Fermi level
8.7572
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_2147_spg12

Decomposition

Mo Sr

Computed at

2023-03-21 23:58:12.418411

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: agm005482923).

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 agm005482923
data_agm005482923
_cell_length_a     5.41492
_cell_length_b     5.41492
_cell_length_c     9.19227
_cell_angle_alpha  69.90084
_cell_angle_beta   69.90084
_cell_angle_gamma  35.11866
_cell_volume       144.63071
_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 0.66611 0.66611 0.36290 1.00000
  Sr2 Sr 0.33389 0.33389 0.63710 1.00000
  Mo1 Mo 0.99779 0.99779 0.84308 1.00000
  Mo2 Mo 0.34112 0.34112 0.03511 1.00000
  Mo3 Mo 0.65888 0.65888 0.96489 1.00000
  Mo4 Mo 0.00221 0.00221 0.15692 1.00000
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