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Pm3NdPt2

Alexandria ALEX

Alex-ID: agm005604906 · Space group: C2/c (#15)

Basic Information

Formula
Pm3NdPt2
Alex-ID
agm005604906
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
343.82
ų
Cell a
6.9404
Å
Cell b
7.4162
Å
Cell c
7.9286
Å
α angle
105.48
°
β angle
90.00
°
γ angle
117.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3NdPt2
Pm
6.00 · 50.0%
Nd
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-0.7403
eV/atom
Corrected total energy
-71.2846
eV
Raw total energy
-71.2846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
13.6452
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C3_881_spg15

Decomposition

Nd7Pt3 Pm5Pt3 Pm7Pt3

Computed at

2023-08-23 03:10:13.382352

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: agm005604906).

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 agm005604906
data_agm005604906
_cell_length_a     6.94044
_cell_length_b     7.41620
_cell_length_c     7.92861
_cell_angle_alpha  105.48400
_cell_angle_beta   90.00000
_cell_angle_gamma  117.89960
_cell_volume       343.81586
_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 0.25776 0.00000 0.75000 1.00000
  Pm2 Pm 0.74224 1.00000 0.25000 1.00000
  Pm3 Pm 0.78485 0.57049 0.89266 1.00000
  Pm4 Pm 0.21435 0.42951 0.60734 1.00000
  Pm5 Pm 0.78565 0.57049 0.39266 1.00000
  Pm6 Pm 0.21515 0.42951 0.10734 1.00000
  Nd1 Nd 0.25255 1.00000 0.25000 1.00000
  Nd2 Nd 0.74745 0.00000 0.75000 1.00000
  Pt1 Pt 0.37675 0.75312 0.43827 1.00000
  Pt2 Pt 0.37637 0.75312 0.93827 1.00000
  Pt3 Pt 0.62363 0.24688 0.06173 1.00000
  Pt4 Pt 0.62325 0.24688 0.56173 1.00000
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