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Pm8Pr4Nd

Alexandria ALEX

Alex-ID: agm006062011 · Space group: C2/m (#12)

Basic Information

Formula
Pm8Pr4Nd
Alex-ID
agm006062011
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
470.20
ų
Cell a
12.7489
Å
Cell b
11.9640
Å
Cell c
6.6118
Å
α angle
90.00
°
β angle
138.59
°
γ angle
117.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Pr4Nd
Pm
8.00 · 61.5%
Pr
4.00 · 30.8%
Nd
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2376
eV/atom
Formation energy
0.2347
eV/atom
Corrected total energy
-58.8624
eV
Raw total energy
-58.8624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.9038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_233_spg12

Decomposition

Pm2Pr Pr Pm2Nd

Computed at

2023-08-30 18:55:13.005789

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: agm006062011).

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 agm006062011
data_agm006062011
_cell_length_a     12.74893
_cell_length_b     11.96398
_cell_length_c     6.61183
_cell_angle_alpha  90.00045
_cell_angle_beta   138.58867
_cell_angle_gamma  117.98175
_cell_volume       470.20269
_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 0.48024 0.74011 0.32637 1.00000
  Pm2 Pm 0.51976 0.25989 0.67363 1.00000
  Pm3 Pm 0.28562 0.14281 0.87297 1.00000
  Pm4 Pm 0.17776 0.33324 0.00684 1.00000
  Pm5 Pm 0.71438 0.85719 0.12703 1.00000
  Pm6 Pm 0.17776 0.84452 0.00685 1.00000
  Pm7 Pm 0.82224 0.15548 0.99315 1.00000
  Pm8 Pm 0.82224 0.66676 0.99316 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 1.00000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
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