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Ag2MoAsRh

Alexandria ALEX

Alex-ID: agm001539928 · Space group: P4/mmm (#123)

Basic Information

Formula
Ag2MoAsRh
Alex-ID
agm001539928
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
118.44
ų
Cell a
5.0905
Å
Cell b
4.5706
Å
Cell c
5.0905
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2MoAsRh
Mo
1.00 · 20.0%
Rh
1.00 · 20.0%
As
1.00 · 20.0%
Ag
2.00 · 40.0%

Energy & Stability

Energy above hull
1.7159
eV/atom
Formation energy
1.5069
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
0.0069
eV
DOS at Fermi level
5.9915
Total magnetisation
0.2845
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

MoRh Mo5As4 Ag AsRh2

Computed at

2016-11-21 13:38:59

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: agm001539928).

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 agm001539928
data_agm001539928
_cell_length_a     5.09049
_cell_length_b     4.57062
_cell_length_c     5.09049
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       118.43868
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.50000 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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