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MgReAg2Mo

Alexandria ALEX

Alex-ID: agm001577572 · Space group: P4/mmm (#123)

Basic Information

Formula
MgReAg2Mo
Alex-ID
agm001577572
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
94.90
ų
Cell a
4.4086
Å
Cell b
4.8830
Å
Cell c
4.4086
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgReAg2Mo
Re
1.00 · 20.0%
Mo
1.00 · 20.0%
Mg
1.00 · 20.0%
Ag
2.00 · 40.0%

Energy & Stability

Energy above hull
2.0325
eV/atom
Formation energy
1.9153
eV/atom
Corrected total energy
-21.0000
eV
Raw total energy
-21.0000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5461
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

ReMo3 Re24Mo5 MgAg3 MgAg

Computed at

2016-11-09 11:32:36

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: agm001577572).

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 agm001577572
data_agm001577572
_cell_length_a     4.40856
_cell_length_b     4.88296
_cell_length_c     4.40856
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       94.90213
_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
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.00000 1.00000
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