Pr(MnAl5)2

Alexandria ALEX

Alex-ID: agm018772170 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Pr(MnAl5)2

Alex-ID

agm018772170

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

424.72

Å³

Cell a

6.8429

Cell b

6.8429

Cell c

9.1432

α angle

90.00

β angle

90.00

γ angle

97.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr(MnAl5)2

2.00 · 7.7%

4.00 · 15.4%

20.00 · 76.9%

Energy & Stability

Energy above hull

0.0097

eV/atom

Formation energy

-0.2905

eV/atom

Corrected total energy

-128.7091

Raw total energy

-128.7091

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0003

DOS at Fermi level

13.1263

Total magnetisation

3.7956

μB

Additional Information

Prototype ID

AB2C10_2_spg63

Decomposition

PrAl3 MnAl6 Mn4Al11

Computed at

2024-09-25 10:18:07.192186

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: agm018772170).

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 agm018772170
data_agm018772170
_cell_length_a     6.84286
_cell_length_b     6.84286
_cell_length_c     9.14315
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.23626
_cell_volume       424.71574
_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
  Pr1 Pr 0.87713 0.12287 0.25000 1.00000
  Pr2 Pr 0.12287 0.87713 0.75000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Mn4 Mn 0.50000 0.00000 0.00000 1.00000
  Al1 Al 0.62477 0.37523 0.04565 1.00000
  Al2 Al 0.37523 0.62477 0.95435 1.00000
  Al3 Al 0.37523 0.62477 0.54565 1.00000
  Al4 Al 0.62477 0.37523 0.45435 1.00000
  Al5 Al 0.23059 0.23059 0.00000 1.00000
  Al6 Al 0.76941 0.76941 0.00000 1.00000
  Al7 Al 0.76941 0.76941 0.50000 1.00000
  Al8 Al 0.23059 0.23059 0.50000 1.00000
  Al9 Al 0.83942 0.16058 0.59781 1.00000
  Al10 Al 0.16058 0.83942 0.40219 1.00000
  Al11 Al 0.16058 0.83942 0.09781 1.00000
  Al12 Al 0.83942 0.16058 0.90219 1.00000
  Al13 Al 0.86883 0.59061 0.25000 1.00000
  Al14 Al 0.13117 0.40939 0.75000 1.00000
  Al15 Al 0.40939 0.13117 0.25000 1.00000
  Al16 Al 0.59061 0.86883 0.75000 1.00000
  Al17 Al 0.21988 0.47756 0.25000 1.00000
  Al18 Al 0.78012 0.52244 0.75000 1.00000
  Al19 Al 0.52244 0.78012 0.25000 1.00000
  Al20 Al 0.47756 0.21988 0.75000 1.00000

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