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SrMoO2

Alexandria ALEX

Alex-ID: agm005287482 · Space group: I4_1/amd (#141)

Basic Information

Formula
SrMoO2
Alex-ID
agm005287482
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
263.83
ų
Cell a
7.5977
Å
Cell b
7.5977
Å
Cell c
7.5977
Å
α angle
128.10
°
β angle
128.10
°
γ angle
76.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMoO2
Sr
4.00 · 25.0%
Mo
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3693
eV/atom
Formation energy
-2.0833
eV/atom
Corrected total energy
-123.0816
eV
Raw total energy
-103.3393
eV

Electronic Structure

Indirect band gap
0.1751
eV
Direct band gap
0.1751
eV
DOS at Fermi level
0.3371
Total magnetisation
15.9994
μB

Additional Information

Prototype ID

ABC2_6870_spg141

Decomposition

Sr2MoO4 Mo

Computed at

2023-05-07 08:59:46.666130

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: agm005287482).

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 agm005287482
data_agm005287482
_cell_length_a     7.59766
_cell_length_b     7.59766
_cell_length_c     7.59766
_cell_angle_alpha  128.10484
_cell_angle_beta   128.10484
_cell_angle_gamma  76.45525
_cell_volume       263.83411
_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 0.37500 0.62500 0.25000 1.00000
  Sr2 Sr 0.37500 0.12500 0.75000 1.00000
  Sr3 Sr 0.37500 0.62500 0.75000 1.00000
  Sr4 Sr 0.87500 0.62500 0.25000 1.00000
  Mo1 Mo 0.87500 0.12500 0.25000 1.00000
  Mo2 Mo 0.87500 0.62500 0.75000 1.00000
  Mo3 Mo 0.87500 0.12500 0.75000 1.00000
  Mo4 Mo 0.37500 0.12500 0.25000 1.00000
  O1 O 0.12578 0.40769 0.71810 1.00000
  O2 O 0.68959 0.40769 0.28190 1.00000
  O3 O 0.15769 0.93959 0.78190 1.00000
  O4 O 0.62422 0.84231 0.78190 1.00000
  O5 O 0.15769 0.37578 0.21810 1.00000
  O6 O 0.06041 0.84231 0.21810 1.00000
  O7 O 0.59231 0.31041 0.71810 1.00000
  O8 O 0.59231 0.87422 0.28190 1.00000
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