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MgAgSb

Alexandria ALEX

Alex-ID: agm003097652 · Space group: P2_1/m (#11)

Basic Information

Formula
MgAgSb
Alex-ID
agm003097652
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
151.16
ų
Cell a
4.8723
Å
Cell b
6.4196
Å
Cell c
4.8370
Å
α angle
90.01
°
β angle
90.01
°
γ angle
92.37
°

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
0.0781
eV/atom
Formation energy
-0.1451
eV/atom
Corrected total energy
-18.0068
eV
Raw total energy
-18.0068
eV

Electronic Structure

Indirect band gap
0.1174
eV
Direct band gap
0.2033
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_24_spg129

Decomposition

MgAgSb

Computed at

2015-05-05 22:08:40

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: agm003097652).

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 agm003097652
data_agm003097652
_cell_length_a     4.87233
_cell_length_b     6.41959
_cell_length_c     4.83698
_cell_angle_alpha  90.00589
_cell_angle_beta   90.01261
_cell_angle_gamma  92.37328
_cell_volume       151.16312
_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 0.56015 0.82362 0.61504 1.00000
  Sb2 Sb 0.12985 0.32410 0.11537 1.00000
  Mg1 Mg 0.07697 0.07338 0.61539 1.00000
  Mg2 Mg 0.61330 0.07433 0.11523 1.00000
  Ag1 Ag 0.03681 0.56918 0.61528 1.00000
  Ag2 Ag 0.65292 0.57831 0.11486 1.00000
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