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MgMnRh

Alexandria ALEX

Alex-ID: agm003099892 · Space group: Imm2 (#44)

Basic Information

Formula
MgMnRh
Alex-ID
agm003099892
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
90.62
ų
Cell a
5.1393
Å
Cell b
4.1836
Å
Cell c
5.1393
Å
α angle
65.96
°
β angle
108.54
°
γ angle
114.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMnRh
Mg
2.00 · 33.3%
Mn
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2597
eV/atom
Formation energy
-0.0595
eV/atom
Corrected total energy
-36.5883
eV
Raw total energy
-36.5883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.9926
Total magnetisation
1.0548
μB

Additional Information

Prototype ID

ABC_75_spg12

Decomposition

Mg7Rh5 Mg4MnRh5 Mn

Computed at

2015-04-20 11:37:34

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: agm003099892).

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 agm003099892
data_agm003099892
_cell_length_a     5.13934
_cell_length_b     4.18357
_cell_length_c     5.13928
_cell_angle_alpha  65.96377
_cell_angle_beta   108.53701
_cell_angle_gamma  114.03428
_cell_volume       90.62402
_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 0.67523 0.55910 0.39391 1.00000
  Mg2 Mg 0.08364 0.46726 0.98559 1.00000
  Mn1 Mn 0.13695 0.18409 0.60527 1.00000
  Mn2 Mn 0.46421 0.18414 0.93251 1.00000
  Rh1 Rh 0.25198 0.85826 0.37190 1.00000
  Rh2 Rh 0.69743 0.85839 0.81722 1.00000
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