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MgAgSb

Alexandria ALEX

Alex-ID: agm003097643 · Space group: C2/m (#12)

Basic Information

Formula
MgAgSb
Alex-ID
agm003097643
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.80
ų
Cell a
7.8791
Å
Cell b
4.4157
Å
Cell c
4.4147
Å
α angle
90.49
°
β angle
109.10
°
γ angle
70.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAgSb
Sb
2.00 · 33.3%
Mg
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.1413
eV/atom
Corrected total energy
-17.9842
eV
Raw total energy
-17.9842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0886
eV
DOS at Fermi level
2.4070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

MgAgSb

Computed at

2015-05-05 22:54:40

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: agm003097643).

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 agm003097643
data_agm003097643
_cell_length_a     7.87908
_cell_length_b     4.41566
_cell_length_c     4.41469
_cell_angle_alpha  90.49030
_cell_angle_beta   109.10258
_cell_angle_gamma  70.35647
_cell_volume       135.79785
_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
  Sb1 Sb 0.25356 0.23312 0.95089 1.00000
  Sb2 Sb 0.83860 0.91164 0.26650 1.00000
  Mg1 Mg 0.25215 0.74183 0.44347 1.00000
  Mg2 Mg 0.84003 0.40301 0.77362 1.00000
  Ag1 Ag 0.54610 0.07248 0.60871 1.00000
  Ag2 Ag 0.54607 0.57241 0.10860 1.00000
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