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PmDyPI

Alexandria ALEX

Alex-ID: agm005201425 · Space group: R3m (#160)

Basic Information

Formula
PmDyPI
Alex-ID
agm005201425
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
110.02
ų
Cell a
4.1031
Å
Cell b
4.1034
Å
Cell c
7.9088
Å
α angle
90.00
°
β angle
105.04
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDyPI
Pm
1.00 · 25.0%
Dy
1.00 · 25.0%
P
1.00 · 25.0%
I
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-1.3414
eV/atom
Corrected total energy
-21.6799
eV
Raw total energy
-21.6799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
0.7532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_113_spg8

Decomposition

Dy2PI2 Dy6P5 Pm2PI Dy

Computed at

2022-07-10 16:27:12.301229

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: agm005201425).

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 agm005201425
data_agm005201425
_cell_length_a     4.10312
_cell_length_b     4.10342
_cell_length_c     7.90879
_cell_angle_alpha  90.00298
_cell_angle_beta   105.04143
_cell_angle_gamma  120.00048
_cell_volume       110.01772
_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
  Pm1 Pm 0.50720 0.15155 0.67406 1.00000
  Dy1 Dy 0.09655 0.94622 0.05785 1.00000
  P1 P 0.31163 0.55377 0.88073 1.00000
  I1 I 0.96252 0.37926 0.35702 1.00000
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