Navigation

HEAS Data Platform · Materials Science Database

SrFe2Mo

Alexandria ALEX

Alex-ID: agm002829210 · Space group: I-42d (#122)

Basic Information

Formula
SrFe2Mo
Alex-ID
agm002829210
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
154.09
ų
Cell a
7.0544
Å
Cell b
7.0544
Å
Cell c
5.8711
Å
α angle
53.07
°
β angle
53.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrFe2Mo
Sr
2.00 · 25.0%
Mo
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
1.0588
eV/atom
Formation energy
1.0512
eV/atom
Corrected total energy
-50.4824
eV
Raw total energy
-50.4824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Fe2Mo Sr

Computed at

2017-01-21 11:10:07

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: agm002829210).

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 agm002829210
data_agm002829210
_cell_length_a     7.05442
_cell_length_b     7.05442
_cell_length_c     5.87115
_cell_angle_alpha  53.07494
_cell_angle_beta   53.07494
_cell_angle_gamma  90.00000
_cell_volume       154.09391
_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 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.25000 0.75000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.69455 0.12500 0.25000 1.00000
  Fe2 Fe 0.05545 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.30545 0.75000 1.00000
  Fe4 Fe 0.87500 0.94455 0.75000 1.00000
Get direct link