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Mn2AlRh3

Alexandria ALEX

Alex-ID: agm032141574 · Space group: P4/mmm (#123)

Basic Information

Formula
Mn2AlRh3
Alex-ID
agm032141574
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
83.32
ų
Cell a
3.0232
Å
Cell b
3.0232
Å
Cell c
9.1165
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2AlRh3
Mn
2.00 · 33.3%
Al
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-0.4970
eV/atom
Corrected total energy
-47.1210
eV
Raw total energy
-47.1210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2832
Total magnetisation
8.3713
μB

Additional Information

Prototype ID

AB2C3_4614_spg10

Decomposition

MnAlRh2 MnRh

Computed at

2025-04-15 03:56:06

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: agm032141574).

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 agm032141574
data_agm032141574
_cell_length_a     3.02318
_cell_length_b     3.02318
_cell_length_c     9.11645
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       83.32103
_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
  Mn1 Mn 0.00000 0.00000 0.83367 1.00000
  Mn2 Mn 0.00000 0.00000 0.16633 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.66191 1.00000
  Rh3 Rh 0.50000 0.50000 0.33809 1.00000
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