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PmNd2Pt

Alexandria ALEX

Alex-ID: agm005708449 · Space group: Pnma (#62)

Basic Information

Formula
PmNd2Pt
Alex-ID
agm005708449
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
485.13
ų
Cell a
6.6536
Å
Cell b
7.2449
Å
Cell c
10.0641
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd2Pt
Pm
4.00 · 25.0%
Nd
8.00 · 50.0%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.6126
eV/atom
Corrected total energy
-91.3357
eV
Raw total energy
-91.3357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
16.0269
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_7789_spg62

Decomposition

Nd7Pt3 Pm7Pt3 Nd

Computed at

2023-07-12 07:43:19.395766

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: agm005708449).

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 agm005708449
data_agm005708449
_cell_length_a     6.65357
_cell_length_b     7.24490
_cell_length_c     10.06407
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       485.13278
_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 0.64168 0.52772 0.25000 1.00000
  Pm2 Pm 0.85832 0.02772 0.25000 1.00000
  Pm3 Pm 0.35832 0.47228 0.75000 1.00000
  Pm4 Pm 0.14168 0.97228 0.75000 1.00000
  Nd1 Nd 0.17318 0.67900 0.06189 1.00000
  Nd2 Nd 0.32682 0.17900 0.43811 1.00000
  Nd3 Nd 0.82682 0.32100 0.56189 1.00000
  Nd4 Nd 0.67318 0.82100 0.93811 1.00000
  Nd5 Nd 0.82682 0.32100 0.93811 1.00000
  Nd6 Nd 0.67318 0.82100 0.56189 1.00000
  Nd7 Nd 0.17318 0.67900 0.43811 1.00000
  Nd8 Nd 0.32682 0.17900 0.06189 1.00000
  Pt1 Pt 0.06147 0.38301 0.25000 1.00000
  Pt2 Pt 0.43853 0.88301 0.25000 1.00000
  Pt3 Pt 0.93853 0.61699 0.75000 1.00000
  Pt4 Pt 0.56147 0.11699 0.75000 1.00000
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