Navigation

HEAS Data Platform · Materials Science Database

Sr2MgGaMo

Alexandria ALEX

Alex-ID: agm001566432 · Space group: P4/mmm (#123)

Basic Information

Formula
Sr2MgGaMo
Alex-ID
agm001566432
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
167.93
ų
Cell a
5.6265
Å
Cell b
5.3045
Å
Cell c
5.6265
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2MgGaMo
Sr
2.00 · 40.0%
Mo
1.00 · 20.0%
Mg
1.00 · 20.0%
Ga
1.00 · 20.0%

Energy & Stability

Energy above hull
1.0691
eV/atom
Formation energy
0.8689
eV/atom
Corrected total energy
-14.4896
eV
Raw total energy
-14.4896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2259
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Sr Sr8Ga7 Mo SrMg2

Computed at

2016-11-18 11:19:16

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: agm001566432).

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 agm001566432
data_agm001566432
_cell_length_a     5.62652
_cell_length_b     5.30448
_cell_length_c     5.62652
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.92777
_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 0.50000 1.00000
  Sr2 Sr 0.50000 0.00000 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
Get direct link