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Sr(MoAs)2

Alexandria ALEX

Alex-ID: agm002909855 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr(MoAs)2
Alex-ID
agm002909855
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
106.54
ų
Cell a
3.9094
Å
Cell b
3.9094
Å
Cell c
7.4994
Å
α angle
74.89
°
β angle
74.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(MoAs)2
Sr
1.00 · 20.0%
Mo
2.00 · 40.0%
As
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1044
eV/atom
Formation energy
-0.4635
eV/atom
Corrected total energy
-34.9681
eV
Raw total energy
-34.9681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2332
eV
DOS at Fermi level
3.3058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_12_spg139

Decomposition

Mo5As4 Mo SrAs

Computed at

2017-11-11 19:38:13

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: agm002909855).

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 agm002909855
data_agm002909855
_cell_length_a     3.90935
_cell_length_b     3.90935
_cell_length_c     7.49941
_cell_angle_alpha  74.89172
_cell_angle_beta   74.89172
_cell_angle_gamma  90.00000
_cell_volume       106.54345
_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 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.75000 0.25000 0.50000 1.00000
  Mo2 Mo 0.25000 0.75000 0.50000 1.00000
  As1 As 0.37339 0.37339 0.25322 1.00000
  As2 As 0.62661 0.62661 0.74678 1.00000
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