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Pr3Dy(MnP)8

Alexandria ALEX

Alex-ID: agm021015282 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pr3Dy(MnP)8
Alex-ID
agm021015282
Elements
4
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
309.16
ų
Cell a
3.8862
Å
Cell b
3.8862
Å
Cell c
20.4703
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Dy(MnP)8
Pr
3.00 · 15.0%
Dy
1.00 · 5.0%
Mn
8.00 · 40.0%
P
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-0.9007
eV/atom
Corrected total energy
-153.6058
eV
Raw total energy
-153.6058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2805
Total magnetisation
6.5154
μB

Additional Information

Prototype ID

AB3C8D8_2_spg123

Decomposition

Mn2P Dy2Mn12P7 PrP MnP

Computed at

2024-10-26 00:10:39.022192

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: agm021015282).

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 agm021015282
data_agm021015282
_cell_length_a     3.88623
_cell_length_b     3.88623
_cell_length_c     20.47033
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.15938
_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 0.50000 0.50000 0.24450 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.75550 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.11649 1.00000
  Mn2 Mn 0.50000 0.00000 0.37218 1.00000
  Mn3 Mn 0.00000 0.50000 0.62782 1.00000
  Mn4 Mn 0.50000 0.00000 0.88351 1.00000
  Mn5 Mn 0.50000 0.00000 0.11649 1.00000
  Mn6 Mn 0.00000 0.50000 0.37218 1.00000
  Mn7 Mn 0.50000 0.00000 0.62782 1.00000
  Mn8 Mn 0.00000 0.50000 0.88351 1.00000
  P1 P 0.50000 0.50000 0.06193 1.00000
  P2 P 0.00000 0.00000 0.31796 1.00000
  P3 P 0.50000 0.50000 0.57370 1.00000
  P4 P 0.00000 0.00000 0.82946 1.00000
  P5 P 0.00000 0.00000 0.17054 1.00000
  P6 P 0.50000 0.50000 0.42630 1.00000
  P7 P 0.00000 0.00000 0.68204 1.00000
  P8 P 0.50000 0.50000 0.93807 1.00000
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