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Y2Mn2GaRh5

Alexandria ALEX

Alex-ID: agm005135564 · Space group: P4/mbm (#127)

Basic Information

Formula
Y2Mn2GaRh5
Alex-ID
agm005135564
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
334.98
ų
Cell a
3.6412
Å
Cell b
9.5915
Å
Cell c
9.5915
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Mn2GaRh5
Y
4.00 · 20.0%
Mn
4.00 · 20.0%
Ga
2.00 · 10.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1494
eV/atom
Formation energy
-0.4604
eV/atom
Corrected total energy
-151.3113
eV
Raw total energy
-151.3113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
13.1219
Total magnetisation
13.6991
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Y2GaRh3 MnGaRh2 YRh2 Mn

Computed at

2022-07-15 00:54:43.693382

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: agm005135564).

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 agm005135564
data_agm005135564
_cell_length_a     3.64119
_cell_length_b     9.59154
_cell_length_c     9.59154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.98111
_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
  Y1 Y 0.00000 0.67667 0.17667 1.00000
  Y2 Y 0.00000 0.32333 0.82333 1.00000
  Y3 Y 0.00000 0.17667 0.32333 1.00000
  Y4 Y 0.00000 0.82333 0.67667 1.00000
  Mn1 Mn 0.00000 0.12332 0.62332 1.00000
  Mn2 Mn 0.00000 0.87668 0.37668 1.00000
  Mn3 Mn 0.00000 0.62332 0.87668 1.00000
  Mn4 Mn 0.00000 0.37668 0.12332 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.20269 0.06394 1.00000
  Rh2 Rh 0.50000 0.79731 0.93606 1.00000
  Rh3 Rh 0.50000 0.06394 0.79731 1.00000
  Rh4 Rh 0.50000 0.70269 0.43606 1.00000
  Rh5 Rh 0.50000 0.93606 0.20269 1.00000
  Rh6 Rh 0.50000 0.29731 0.56394 1.00000
  Rh7 Rh 0.50000 0.56394 0.70269 1.00000
  Rh8 Rh 0.50000 0.43606 0.29731 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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