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HEAS Data Platform · Materials Science Database

Pm3Y5Ni

Alexandria ALEX

Alex-ID: agm072364288 · Space group: P1 (#1)

Basic Information

Formula
Pm3Y5Ni
Alex-ID
agm072364288
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
281.87
ų
Cell a
5.9660
Å
Cell b
6.9726
Å
Cell c
6.8620
Å
α angle
92.75
°
β angle
82.85
°
γ angle
85.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Y5Ni
Pm
3.00 · 33.3%
Y
5.00 · 55.6%
Ni
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-0.0198
eV/atom
Corrected total energy
-52.5293
eV
Raw total energy
-52.5292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
13.3723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1352_spg35

Decomposition

Pm5Y PmY2 Y3Ni

Computed at

2024-09-24 20:06:16.884163

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: agm072364288).

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 agm072364288
data_agm072364288
_cell_length_a     5.96601
_cell_length_b     6.97262
_cell_length_c     6.86196
_cell_angle_alpha  92.75191
_cell_angle_beta   82.85285
_cell_angle_gamma  85.47606
_cell_volume       281.86548
_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 0.44745 0.43042 0.45873 1.00000
  Pm2 Pm 0.46295 0.54097 0.96486 1.00000
  Pm3 Pm 0.47346 0.92182 0.60158 1.00000
  Y1 Y 0.55251 0.04529 0.09108 1.00000
  Y2 Y 0.03268 0.82620 0.28877 1.00000
  Y3 Y 0.93221 0.20455 0.67773 1.00000
  Y4 Y 0.99271 0.32951 0.17910 1.00000
  Y5 Y 0.96800 0.69821 0.78976 1.00000
  Ni1 Ni 0.13832 0.00260 0.94741 1.00000
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