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Pm5Nd3P

Alexandria ALEX

Alex-ID: agm072493064 · Space group: Pmmm (#47)

Basic Information

Formula
Pm5Nd3P
Alex-ID
agm072493064
Elements
3
Sites
9
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
311.21
ų
Cell a
5.5299
Å
Cell b
7.5100
Å
Cell c
7.4936
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Nd3P
Pm
5.00 · 55.6%
Nd
3.00 · 33.3%
P
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1570
eV/atom
Formation energy
-0.1957
eV/atom
Corrected total energy
-45.2411
eV
Raw total energy
-45.2411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.1296
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB3C5_350_spg6

Decomposition

Pm2Nd Pm6P5 Nd

Computed at

2024-09-24 17:33:25.135835

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: agm072493064).

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 agm072493064
data_agm072493064
_cell_length_a     5.52990
_cell_length_b     7.51001
_cell_length_c     7.49357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.20533
_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 0.00032 0.00000 1.00000
  Pm2 Pm 0.50000 0.26045 0.23948 1.00000
  Pm3 Pm 0.50000 0.73998 0.76058 1.00000
  Pm4 Pm 0.50000 0.73998 0.23942 1.00000
  Pm5 Pm 0.50000 0.26045 0.76052 1.00000
  Nd1 Nd 0.00000 0.50014 0.00000 1.00000
  Nd2 Nd 0.00000 0.00011 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  P1 P 0.50000 0.00025 0.50000 1.00000
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