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Pr2MnAs3Pd7

Alexandria ALEX

Alex-ID: agm020063647 · Space group: I-4m2 (#119)

Basic Information

Formula
Pr2MnAs3Pd7
Alex-ID
agm020063647
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
245.18
ų
Cell a
13.7988
Å
Cell b
13.7988
Å
Cell c
13.7988
Å
α angle
162.21
°
β angle
162.21
°
γ angle
25.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2MnAs3Pd7
Pr
2.00 · 15.4%
Mn
1.00 · 7.7%
As
3.00 · 23.1%
Pd
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.7308
eV/atom
Corrected total energy
-78.5364
eV
Raw total energy
-78.5364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
5.3249
Total magnetisation
4.6280
μB

Additional Information

Prototype ID

AB2C3D7_19_spg119

Decomposition

Mn3Pd5 Pr7As12Pd17 MnAsPd5 Pr8AsPd24

Computed at

2024-11-02 04:09:30.122070

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: agm020063647).

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 agm020063647
data_agm020063647
_cell_length_a     13.79884
_cell_length_b     13.79884
_cell_length_c     13.79884
_cell_angle_alpha  162.21042
_cell_angle_beta   162.21042
_cell_angle_gamma  25.26144
_cell_volume       245.17854
_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 0.83897 0.83897 0.00000 1.00000
  Pr2 Pr 0.16103 0.16103 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  As1 As 0.61583 0.61583 0.00000 1.00000
  As2 As 0.38417 0.38417 0.00000 1.00000
  As3 As 0.75000 0.25000 0.50000 1.00000
  Pd1 Pd 0.56640 0.06640 0.50000 1.00000
  Pd2 Pd 0.06720 0.56720 0.50000 1.00000
  Pd3 Pd 0.43280 0.93280 0.50000 1.00000
  Pd4 Pd 0.93360 0.43360 0.50000 1.00000
  Pd5 Pd 0.70757 0.70757 0.00000 1.00000
  Pd6 Pd 0.29243 0.29243 0.00000 1.00000
  Pd7 Pd 0.50000 0.50000 0.00000 1.00000
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