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MgNbAg

Alexandria ALEX

Alex-ID: agm003100013 · Space group: P1 (#1)

Basic Information

Formula
MgNbAg
Alex-ID
agm003100013
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
113.83
ų
Cell a
2.8836
Å
Cell b
5.4900
Å
Cell c
7.8388
Å
α angle
75.66
°
β angle
107.50
°
γ angle
87.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNbAg
Mg
2.00 · 33.3%
Nb
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3432
eV/atom
Formation energy
0.1809
eV/atom
Corrected total energy
-27.9456
eV
Raw total energy
-27.9456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1045
eV
DOS at Fermi level
3.1615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_685_spg6

Decomposition

Nb MgAg

Computed at

2015-05-04 18:24:56

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: agm003100013).

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 agm003100013
data_agm003100013
_cell_length_a     2.88362
_cell_length_b     5.49005
_cell_length_c     7.83885
_cell_angle_alpha  75.65793
_cell_angle_beta   107.49841
_cell_angle_gamma  87.88983
_cell_volume       113.83212
_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
  Mg1 Mg 0.19969 0.71970 0.49730 1.00000
  Mg2 Mg 0.58591 0.92358 0.84086 1.00000
  Nb1 Nb 0.69961 0.23466 0.47563 1.00000
  Nb2 Nb 0.78440 0.46656 0.17565 1.00000
  Ag1 Ag 0.32814 0.97733 0.16231 1.00000
  Ag2 Ag 0.01240 0.41412 0.82490 1.00000
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