Navigation

HEAS Data Platform · Materials Science Database

Pm3(PrSi2)2

Alexandria ALEX

Alex-ID: agm005680418 · Space group: P2_1/c (#14)

Basic Information

Formula
Pm3(PrSi2)2
Alex-ID
agm005680418
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
466.69
ų
Cell a
7.7616
Å
Cell b
7.8678
Å
Cell c
7.9282
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(PrSi2)2
Pm
6.00 · 33.3%
Pr
4.00 · 22.2%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.6981
eV/atom
Corrected total energy
-103.5895
eV
Raw total energy
-103.5895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
19.5961
Total magnetisation
0.0084
μB

Additional Information

Prototype ID

A2B3C4_1306_spg14

Decomposition

Pm(PrSi)2 PmSi

Computed at

2023-06-28 08:32:04.410735

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: agm005680418).

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 agm005680418
data_agm005680418
_cell_length_a     7.76164
_cell_length_b     7.86777
_cell_length_c     7.92820
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.43379
_cell_volume       466.69080
_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 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.75491 0.24099 0.81736 1.00000
  Pm4 Pm 0.74509 0.75901 0.31736 1.00000
  Pm5 Pm 0.24509 0.75901 0.18264 1.00000
  Pm6 Pm 0.25491 0.24099 0.68264 1.00000
  Pr1 Pr 0.59600 0.20454 0.31650 1.00000
  Pr2 Pr 0.90400 0.79546 0.81650 1.00000
  Pr3 Pr 0.40400 0.79546 0.68350 1.00000
  Pr4 Pr 0.09600 0.20454 0.18350 1.00000
  Si1 Si 0.88856 0.08228 0.52637 1.00000
  Si2 Si 0.61144 0.91772 0.02637 1.00000
  Si3 Si 0.11144 0.91772 0.47363 1.00000
  Si4 Si 0.38856 0.08228 0.97363 1.00000
  Si5 Si 0.88259 0.49415 0.11502 1.00000
  Si6 Si 0.61741 0.50585 0.61502 1.00000
  Si7 Si 0.11741 0.50585 0.88498 1.00000
  Si8 Si 0.38259 0.49415 0.38498 1.00000
Get direct link