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Pr(MnAl2)4

Alexandria ALEX

Alex-ID: agm005222809 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr(MnAl2)4
Alex-ID
agm005222809
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
205.32
ų
Cell a
6.8012
Å
Cell b
6.8012
Å
Cell c
6.8012
Å
α angle
98.40
°
β angle
98.40
°
γ angle
135.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(MnAl2)4
Pr
1.00 · 7.7%
Mn
4.00 · 30.8%
Al
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.3127
eV/atom
Corrected total energy
-75.4917
eV
Raw total energy
-75.4917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
9.8593
Total magnetisation
8.8298
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

PrAl3 MnAl Mn4Al11

Computed at

2023-05-06 12:40:31.183753

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: agm005222809).

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 agm005222809
data_agm005222809
_cell_length_a     6.80117
_cell_length_b     6.80117
_cell_length_c     6.80117
_cell_angle_alpha  98.39649
_cell_angle_beta   98.39649
_cell_angle_gamma  135.06878
_cell_volume       205.32289
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Mn4 Mn 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.65908 0.65908 1.00000
  Al2 Al 0.00000 0.34092 0.34092 1.00000
  Al3 Al 0.65908 0.00000 0.65908 1.00000
  Al4 Al 0.34092 0.00000 0.34092 1.00000
  Al5 Al 0.50000 0.72789 0.22789 1.00000
  Al6 Al 0.50000 0.27211 0.77211 1.00000
  Al7 Al 0.72789 0.50000 0.22789 1.00000
  Al8 Al 0.27211 0.50000 0.77211 1.00000
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