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MnReAg2

Alexandria ALEX

Alex-ID: agm004428348 · Space group: Imm2 (#44)

Basic Information

Formula
MnReAg2
Alex-ID
agm004428348
Elements
3
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
64.65
ų
Cell a
5.4757
Å
Cell b
5.4757
Å
Cell c
5.4757
Å
α angle
149.90
°
β angle
127.62
°
γ angle
61.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnReAg2
Ag
2.00 · 50.0%
Mn
1.00 · 25.0%
Re
1.00 · 25.0%

Energy & Stability

Energy above hull
0.6639
eV/atom
Formation energy
0.6116
eV/atom
Corrected total energy
-24.8739
eV
Raw total energy
-24.8739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
2.8617
Total magnetisation
2.4383
μB

Additional Information

Prototype ID

ABC2_21_spg71

Decomposition

Mn7Re6 Re Ag

Computed at

2023-03-13 21:50:51.980228

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: agm004428348).

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 agm004428348
data_agm004428348
_cell_length_a     5.47569
_cell_length_b     5.47569
_cell_length_c     5.47569
_cell_angle_alpha  149.89557
_cell_angle_beta   127.62320
_cell_angle_gamma  61.60293
_cell_volume       64.65029
_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
  Ag1 Ag 0.00448 0.00448 1.00000 1.00000
  Ag2 Ag 0.73608 0.23608 0.50000 1.00000
  Mn1 Mn 0.48377 0.48377 0.00000 1.00000
  Re1 Re 0.27567 0.77567 0.50000 1.00000
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