Mg(Al2Rh)2

Alexandria ALEX

Alex-ID: agm005961554 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Mg(Al2Rh)2

Alex-ID

agm005961554

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

460.21

Å³

Cell a

4.0671

Cell b

7.0458

Cell c

16.0600

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg(Al2Rh)2

4.00 · 14.3%

16.00 · 57.1%

8.00 · 28.6%

Energy & Stability

Energy above hull

0.1199

eV/atom

Formation energy

-0.5821

eV/atom

Corrected total energy

-141.4172

Raw total energy

-141.4172

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0116

DOS at Fermi level

12.4539

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_297_spg62

Decomposition

Al5Rh2 AlRh Mg

Computed at

2023-10-13 22:06:35

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: agm005961554).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005961554
data_agm005961554
_cell_length_a     4.06708
_cell_length_b     7.04578
_cell_length_c     16.06000
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00000
_cell_volume       460.21128
_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 0.75000 0.92948 0.64511 1.00000
  Mg2 Mg 0.25000 0.07052 0.35489 1.00000
  Mg3 Mg 0.25000 0.42948 0.85489 1.00000
  Mg4 Mg 0.75000 0.57052 0.14511 1.00000
  Al1 Al 0.25000 0.23129 0.69179 1.00000
  Al2 Al 0.75000 0.76871 0.30821 1.00000
  Al3 Al 0.75000 0.73129 0.80821 1.00000
  Al4 Al 0.25000 0.26871 0.19179 1.00000
  Al5 Al 0.25000 0.61919 0.68725 1.00000
  Al6 Al 0.75000 0.38081 0.31275 1.00000
  Al7 Al 0.75000 0.11919 0.81275 1.00000
  Al8 Al 0.25000 0.88081 0.18725 1.00000
  Al9 Al 0.25000 0.12794 0.53002 1.00000
  Al10 Al 0.75000 0.87206 0.46998 1.00000
  Al11 Al 0.75000 0.62794 0.96998 1.00000
  Al12 Al 0.25000 0.37206 0.03002 1.00000
  Al13 Al 0.25000 0.50111 0.43224 1.00000
  Al14 Al 0.75000 0.49889 0.56776 1.00000
  Al15 Al 0.75000 0.00111 0.06776 1.00000
  Al16 Al 0.25000 0.99889 0.93224 1.00000
  Rh1 Rh 0.25000 0.75353 0.54513 1.00000
  Rh2 Rh 0.75000 0.24647 0.45487 1.00000
  Rh3 Rh 0.75000 0.25353 0.95487 1.00000
  Rh4 Rh 0.25000 0.74647 0.04513 1.00000
  Rh5 Rh 0.25000 0.92466 0.77120 1.00000
  Rh6 Rh 0.75000 0.07534 0.22880 1.00000
  Rh7 Rh 0.75000 0.42466 0.72880 1.00000
  Rh8 Rh 0.25000 0.57534 0.27120 1.00000

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